4-[(prop-2-en-1-yl)amino]benzoic acid

• ChemBase ID: 311195
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(=O)(c1ccc(NCC=C)cc1)O
• Canonical SMILES: C=CCNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H11NO2/c1-2-7-11-9-5-3-8(4-6-9)10(12)13/h2-6,11H,1,7H2,(H,12,13)
• InChIKey: KAAMYCLKDWDNNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(prop-2-en-1-yl)amino]benzoic acid
• IUPAC Traditional name: 4-(prop-2-en-1-ylamino)benzoic acid
• Synonyms: 4-(allylamino)benzoic acid

Database IDs

• CAS Number: 53624-18-3
• MDL Number: MFCD02252822

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9846305
• LogD (pH = 7.4): -0.78531194
• Log P: 1.6846966
• Molar Refractivity: 52.6707 cm^3
• Polarizability: 19.072542 Å^3
• Polar Surface Area: 49.33 Å^2