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

• ChemBase ID: 311207
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1(C(=O)O)c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)O
• InChI: InChI=1S/C10H11NO2/c1-2-7-11-9-6-4-3-5-8(9)10(12)13/h2-6,11H,1,7H2,(H,12,13)
• InChIKey: UCVSLLVVIUMRHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57397-97-4
• MDL Number: MFCD02131352

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.21720237
• Log P: 2.4848566
• Molar Refractivity: 52.6707 cm^3
• Polarizability: 19.07456 Å^3
• Polar Surface Area: 49.33 Å^2
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5394311