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tert-Butyl 4-bromo-3-(hydroxymethyl)-1H-indole-1-carboxylate - ≥95%, high purity , CAS No.914349-05-6

COA

Grade & Purity:

≥95%

Cas Number: 914349-05-6
Molecular Weight: 326.2
PubChem CID: 40428531

In stock

Item Number

T731858

Grouped product items
SKU	Size	Availability	Price	Qty
T731858-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$319.90
T731858-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$731.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Indoles and derivatives
    - Subclass Indolecarboxylic acids and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives
Subclass	Indolecarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Indolecarboxylic acids
Alternative Parents	3-alkylindoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Aryl bromides Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Aromatic alcohols
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Indolecarboxylic acid - 3-alkylindole - Indole - Pyrrole-1-carboxylic acid or derivatives - Benzenoid - Aryl bromide - Aryl halide - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Hydrocarbon derivative - Alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - Organic oxide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.
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

Names and Identifiers

IUPAC Name	tert-butyl 4-bromo-3-(hydroxymethyl)indole-1-carboxylate
INCHI	InChI=1S/C14H16BrNO3/c1-14(2,3)19-13(18)16-7-9(8-17)12-10(15)5-4-6-11(12)16/h4-7,17H,8H2,1-3H3
InChIKey	QWJQFTZLGZCFNQ-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)N1C=C(C2=C1C=CC=C2Br)CO
Isomeric SMILES	CC(C)(C)OC(=O)N1C=C(C2=C1C=CC=C2Br)CO
PubChem CID	40428531
Molecular Weight	326.2

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	326.190 g/mol
XLogP3	3.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	325.031 Da
Monoisotopic Mass	325.031 Da
Topological Polar Surface Area	51.500 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	342.000
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

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