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Isobutyl 4-Aminobenzoate - >98.0%(GC)(T), high purity , CAS No.94-14-4

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Isobutyl 4-Aminobenzoate - >98.0%(GC)(T), high purity , CAS No.94-14-4

COA

Grade & Purity:

≥98%(GC)(T)

Cas Number: 94-14-4
Molecular Weight: 193.25
Beilstein Registry Number: 14(3)1027
MDL number: MFCD00017110
PubChem CID: 7176

In stock

Item Number

I157709

Grouped product items
SKU	Size	Availability	Price
I157709-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$21.90
I157709-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$81.90
I157709-500g	500g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,470.90

View related series

Carboxylate (915) Metabolite (5307) Non heterocyclic block (8163)

Basic Description

Synonyms	Isobutambeno [INN-Spanish] \| (2-Methylpropyl) p-aminobenzoate \| EINECS 202-308-2 \| Isobutyl p-aminobenzobenzoate \| NSC 23517 \| 4-AMINOBENZOICACIDISOBUTYLESTER \| Isobutamben [USAN:INN] \| NSC23517 \| NSC-23517 \| NSC760439 \| NSC-760439 \| AI3-02764 \| Isobutylc
Specifications & Purity	≥98%(GC)(T)
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acid esters
Alternative Parents	Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
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)

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

IUPAC Name	2-methylpropyl 4-aminobenzoate
INCHI	InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7,12H2,1-2H3
InChIKey	PUYOAVGNCWPANW-UHFFFAOYSA-N
Smiles	CC(C)COC(=O)C1=CC=C(C=C1)N
Isomeric SMILES	CC(C)COC(=O)C1=CC=C(C=C1)N
RTECS	DG2955000
Molecular Weight	193.25
Beilstein	14(3)1027
Reaxy-Rn	2804349
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2804349&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	65 °C
Molecular Weight	193.240 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	193.11 Da
Monoisotopic Mass	193.11 Da
Topological Polar Surface Area	52.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	184.000
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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