Basic Description

Synonyms	1,1,2-trimethyl-[1H]-benz[e]indole \| 1,1,2-trimethyl[1H]-benz[e]indole \| CCG-53010 \| NCGC00256303-01 \| UNII-F56431T911 \| CAS-41532-84-7 \| 1H-Benz(e)indole, 1,1,2-trimethyl- \| SY018592 \| 2,3,3-TRIMETHYL-3H-BENZ(E)INDOLE \| Q-102567 \| 1,1,2-Trimethyl-1H-benz
Specifications & Purity	≥98%
Storage Temp	Argon charged
Shipped In	Normal
Product Description	Reactant used for preparation of fluorescent probes for imaging of tumors in vivo, hypoxia-sensitive fluorescent probes for in vivo real-time imaging of acute ischemia and near IR fluorescent probe for imaging integrin receptor expression.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Naphthalenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Naphthalenes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Naphthalenes
Alternative Parents	3-alkylindoles Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	3-alkylindole - Naphthalene - Indole or derivatives - Ketimine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	504757653
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504757653
IUPAC Name	1,1,2-trimethylbenzo[e]indole
INCHI	InChI=1S/C15H15N/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h4-9H,1-3H3
InChIKey	WJZSZXCWMATYFX-UHFFFAOYSA-N
Smiles	CC1=NC2=C(C1(C)C)C3=CC=CC=C3C=C2
Isomeric SMILES	CC1=NC2=C(C1(C)C)C3=CC=CC=C3C=C2
WGK Germany	3
PubChem CID	170530
Molecular Weight	209.29
Beilstein	20(2)294
Reaxy-Rn	153709

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

9 results found

Lot Number	Certificate Type	Date	Item
E2126170	Certificate of Analysis	Mar 04, 2025	T101089
C1908089	Certificate of Analysis	Dec 14, 2022	T101089
L2207202	Certificate of Analysis	Nov 17, 2022	T101089
L2207542	Certificate of Analysis	Nov 17, 2022	T101089
L2207192	Certificate of Analysis	Nov 17, 2022	T101089
L2207203	Certificate of Analysis	Nov 17, 2022	T101089
L2207586	Certificate of Analysis	Nov 17, 2022	T101089
J2213846	Certificate of Analysis	Jul 29, 2022	T101089
F2204426	Certificate of Analysis	May 24, 2022	T101089

Chemical and Physical Properties

Solubility	Slightly soluble in water.
Sensitivity	air sensitive
Melt Point(°C)	111-117°C
Molecular Weight	209.290 g/mol
XLogP3	3.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	209.12 Da
Monoisotopic Mass	209.12 Da
Topological Polar Surface Area	12.400 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	315.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Zhixin Chen, Jiaying Yu, Kai Sun, Jia Song, Lucheng Chen, Yong Jiang, Zhifei Wang. (2023) Rational design of a turn-on near-infrared fluorescence probe for the highly sensitive and selective monitoring of carboxylesterase 2 in living systems. ANALYST, 148 (4): (876-887).
2. Baojin Tan, Chao Zhao, Jing Wang, Aliya Tiemuer, Yuanyuan Zhang, Hui Yu, Yi Liu. (2023) Rational design of pH-activated upconversion luminescent nanoprobes for bioimaging of tumor acidic microenvironment and the enhancement of photothermal therapy. Acta Biomaterialia, 155 (554).
3. Chao Zhao, Fangyuan Zhou, Kai Lu, Shikui Yang, Baojin Tan, Wanlu Sun, Lina Shangguan, Hai-Yan Wang, Yi Liu. (2022) Near-infrared fluorescent probe for in vivo monitoring acetylcholinesterase activity. SENSORS AND ACTUATORS B-CHEMICAL, 360 (131647).
4. Junjun Wang, Yize Zhang, Zhi-Peng Yu, Houshi Huang, Lei Chen, Xiaojiao Zhu, Jie Zhang, Lianke Wang, Jianhua Yu, Hongping Zhou. (2021) Diversified photo-energy conversion based on single-molecule FRET to realize enhanced phototheranostics. Materials Chemistry Frontiers, 5 (23): (8229-8237).
5. Shikui Yang, Fangyuan Zhou, Xufeng Yao, Wangwang Liu, Wenchao Zhu, Xiaoli Qian, Yi Liu. (2021) A novel near-infrared fluorescent probe to in vivo evaluate the release efficiency of H2S prodrug. SENSORS AND ACTUATORS B-CHEMICAL, 339 (129881).
6. Hongyu Li, Ya Liu, Xiaoyi Li, Xiaohua Li, Huimin Ma. (2021) Design, synthesis and application of a dual-functional fluorescent probe for reactive oxygen species and viscosity. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 246 (119059).
7. Zhen Ming Dong, Hong Ren, Jia Na Wang, Jian Bin Chao, Yu Wang. (2019) A new colorimetric and ratiometric fluorescent probe for selective recognition of cyanide in aqueous media. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 217 (27).
8. Liyi Fu, Pan Yuan, Zheng Ruan, Le Liu, Tuanwei Li, Lifeng Yan. (2017) Ultra-pH-sensitive polypeptide micelles with large fluorescence off/on ratio in near infrared range. Polymer Chemistry, 8 (6): (1028-1038).
9. Liyi Fu, Chunyang Sun, Lifeng Yan. (2015) Galactose Targeted pH-Responsive Copolymer Conjugated with Near Infrared Fluorescence Probe for Imaging of Intelligent Drug Delivery. ACS Applied Materials & Interfaces, 7 (3): (2104–2115).
10. Tao Xing, Bin Lai, Lifeng Yan. (2012) Disulfide Cross-Linked Polypeptide Nanogel Conjugated with a Fluorescent Probe as a Potential Image-Guided Drug-Delivery Agent. MACROMOLECULAR CHEMISTRY AND PHYSICS, 214 (5): (578-588).
11. Tao Xing, Xianzhu Yang, Feng Wang, Bin Lai, Lifeng Yan. (2012) Synthesis of polypeptide conjugated with near infrared fluorescence probe and doxorubicin for pH-responsive and image-guided drug delivery. JOURNAL OF MATERIALS CHEMISTRY, 22 (41): (22290-22300).
12. Qiao An,Jing Liu,Meng Yu,Jiaxun Wan,Dian Li,Changchun Wang,Chunying Chen,Jia Guo. (2015-09-15) Multifunctional Magnetic Gd(3+) -Based Coordination Polymer Nanoparticles: Combination of Magnetic Resonance and Multispectral Optoacoustic Detections for Tumor-Targeted Imaging in vivo.. Small (Weinheim an der Bergstrasse, Germany), 11 ((42)): (5675-5686).
13. Wusen Zhou, Jiacheng Gong, Shan Lu, Zhuo Li, Yan Long, Xingjun Li, Renfu Li, Xiaoying Shang, Yan Liu, Datao Tu, Zhuo Chen, Xueyuan Chen. (2024) Cypate-sensitized upconversion nanoprobes for intracellular and in-vivo ATP ratiometric detection. CHEMICAL ENGINEERING JOURNAL, 492 (152332).
14. Tingting Han, Ye Sun, Chao Zhao, Hai-Yan Wang, Hui Yu, Yi Liu. (2024) Mitochondrial-Targeted Ratiometric Near-Infrared Fluorescence Probe for Monitoring Nitric Oxide in Rheumatoid Arthritis. JOURNAL OF MEDICINAL CHEMISTRY, 67 (5): (4026-4035).
15. Jinmei Lai, Qunying Shi, Yongqi Xie, Yinyin Zhu, Shiyu Liang, Yi Chen, Jiali Yuan, Lihan Liu. (2024) Self-Delivery Nanomedicines Reverse Thermal Resistance to Enhance Tumor Mild-Temperature Photothermal Therapy. MOLECULAR PHARMACEUTICS, 21 (3): (1526-1536).

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

=

Concentration

x

Volume

x

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

x

Volume 1 (V1)

=

Concentration 2 (C2)

x

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

=

Mass (in vial)

÷

Desired Reconstitution Concentration

SKU	Size	Availability	Price
T101089-5g	5g	5	$12.90
T101089-25g	25g	Available within 1-2 weeks(?) Item is derived from our semi-finished stock and is processed in 1-2 weeks.	$38.90
T101089-100g	100g	3	$149.90
T101089-500g	500g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$671.90

1,1,2-Trimethylbenz[e]indole - 98%, high purity , CAS No.41532-84-7