3-(2-amino-4-bromophenyl)prop-2-enoic acid

• ChemBase ID: 75385
• Molecular Formular: C9H8BrNO2
• Molecular Mass: 242.06932
• Monoisotopic Mass: 240.9738405
• SMILES: OC(=O)/C=C/c1c(cc(cc1)Br)N
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1N)Br
• InChI: InChI=1S/C9H8BrNO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,11H2,(H,12,13)
• InChIKey: ODONURMUGHIPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-4-bromophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-amino-4-bromophenyl)prop-2-enoic acid
• Synonyms: 2-Amino-4-bromocinnamic acid

Database IDs

• MDL Number: MFCD04038826
• PubChem SID: 162040303
• PubChem CID: 40424818

CALCULATED PROPERTIES

• Acid pKa: 2.6349106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19315064
• LogD (pH = 7.4): -1.2598907
• Log P: 1.5286067
• Molar Refractivity: 55.3831 cm^3
• Polarizability: 20.211264 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true