(2E)-3-(3-aminophenyl)prop-2-enoic acid

• ChemBase ID: 25266
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C(=O)(/C=C/c1cc(N)ccc1)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)N
• InChI: InChI=1S/C9H9NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,10H2,(H,11,12)/b5-4+
• InChIKey: JNXMJSYJCFTLJB-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-aminophenyl)prop-2-enoic acid; 3-(3-aminophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-aminophenyl)prop-2-enoic acid; 3-(3-aminophenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(3-Aminophenyl)acrylic acid; 3-(3-aminophenyl)prop-2-enoic acid

Database IDs

• CAS Number: 127791-53-1
• MDL Number: MFCD00460112
• PubChem SID: 160988573
• PubChem CID: 700673

CALCULATED PROPERTIES

• Acid pKa: 3.580643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23447359
• LogD (pH = 7.4): -1.3850117
• Log P: 0.52570134
• Molar Refractivity: 47.7603 cm^3
• Polarizability: 17.333733 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.012

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%