3-(4-aminophenyl)prop-2-enoic acid

• ChemBase ID: 75380
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: OC(=O)/C=C/c1ccc(cc1)N
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)N
• InChI: InChI=1S/C9H9NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,10H2,(H,11,12)
• InChIKey: JOLPMPPNHIACPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)prop-2-enoic acid; (2E)-3-(4-aminophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(4-aminophenyl)prop-2-enoic acid; (2E)-3-(4-aminophenyl)prop-2-enoic acid
• Synonyms: 4-Aminocinnamic acid; p-AMINOCINNAMIC ACID

Database IDs

• CAS Number: 2393-18-2
• EC Number: 219-246-7
• MDL Number: MFCD00017117
• PubChem SID: 162040298
• PubChem CID: 1549514

CALCULATED PROPERTIES

• Acid pKa: 3.3823204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25042185
• LogD (pH = 7.4): -1.4138042
• Log P: 0.6347894
• Molar Refractivity: 47.7603 cm^3
• Polarizability: 17.332708 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UD3000000

DETAILS

MP Biomedicals - 05215463

MP Biomedicals Rare Chemical collection