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

• ChemBase ID: 256512
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(CCNc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)NCCC(=O)O
• InChI: InChI=1S/C10H13NO3/c1-14-9-4-2-3-8(7-9)11-6-5-10(12)13/h2-4,7,11H,5-6H2,1H3,(H,12,13)
• InChIKey: GXUUIWAHDCGIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3334-67-6
• MDL Number: MFCD09755092
• PubChem SID: 164312422
• PubChem CID: 17244971

CALCULATED PROPERTIES

• Acid pKa: 3.4064648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24785562
• LogD (pH = 7.4): -1.8465482
• Log P: 0.064163744
• Molar Refractivity: 53.499 cm^3
• Polarizability: 20.044239 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%