3-[(2-methoxyphenyl)amino]propanoic acid

• ChemBase ID: 230630
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(CCNc1c(OC)cccc1)O
• Canonical SMILES: COc1ccccc1NCCC(=O)O
• InChI: InChI=1S/C10H13NO3/c1-14-9-5-3-2-4-8(9)11-7-6-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)
• InChIKey: PQEUQSTVFNTQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(2-methoxyphenyl)amino]propanoic acid
• Synonyms: 3-(2-Methoxy-phenylamino)-propionic acid

Database IDs

• CAS Number: 3334-66-5
• MDL Number: MFCD02720737
• PubChem SID: 164286540
• PubChem CID: 2380514

CALCULATED PROPERTIES

• Acid pKa: 3.47365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49603972
• LogD (pH = 7.4): -1.711801
• Log P: -0.42886046
• Molar Refractivity: 53.499 cm^3
• Polarizability: 20.045168 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%