3-[(4-methoxyphenyl)amino]propanoic acid

• ChemBase ID: 231225
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(CCNc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)NCCC(=O)O
• InChI: InChI=1S/C10H13NO3/c1-14-9-4-2-8(3-5-9)11-7-6-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)
• InChIKey: HLBRZWKCTRYLRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(4-methoxyphenyl)amino]propanoic acid
• Synonyms: 3-(4-Methoxy-phenylamino)-propionic acid

Database IDs

• CAS Number: 178425-91-7
• MDL Number: MFCD03988000
• PubChem SID: 164287135
• PubChem CID: 2432663

CALCULATED PROPERTIES

• Acid pKa: 3.8705947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.65057343
• LogD (pH = 7.4): -1.8323188
• Log P: -0.59552115
• Molar Refractivity: 53.499 cm^3
• Polarizability: 20.043097 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%