3-(2-Aminophenyl)prop-2-enoic acid

HCID 233282

Notes Reactions

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Basic information

CAS: 1664-63-7
Standard SMILES: Nc1ccccc1C=CC(=O)O
InChIKey: KMBQKHKEEHEPOE-UHFFFAOYSA-N
Molecular formula: C9H9NO2
Average molar mass: 163.17 g/mol
Monoisotopic mass: 163.06332853

Names & identifiers

Preferred name: 3-(2-Aminophenyl)prop-2-enoic acid
IUPAC: 3-(2-aminophenyl)prop-2-enoic acid

Names & synonyms

3-(2-aminophenyl)prop-2-enoic acid3-(2-aminophenyl)acrylic acidSCHEMBL613719SCHEMBL30686188DTXSID20283459KMBQKHKEEHEPOE-UHFFFAOYSA-Nbeta-(2-aminophenyl)propenoic acid

Database identifiers

CAS: 1664-63-7
PubChem CID: 233282
DTXSID: DTXSID20283459

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 189

Related reactions

2 records

New reaction record

HRID 1133347As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1825920As reactantuspto-grants-2006_05

Compound notes

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