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

• ChemBase ID: 237095
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(c(ccc(c1)CCC(=O)O)OC)N
• Canonical SMILES: COc1ccc(cc1N)CCC(=O)O
• InChI: InChI=1S/C10H13NO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6H,3,5,11H2,1H3,(H,12,13)
• InChIKey: KBNCQCURLYEOQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-amino-4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(3-amino-4-methoxyphenyl)propanoic acid
• Synonyms: 3-(3-amino-4-methoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD19246685
• PubChem SID: 164293005
• PubChem CID: 70078875

CALCULATED PROPERTIES

• Acid pKa: 3.453963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12302989
• LogD (pH = 7.4): -1.7638216
• Log P: 0.24893162
• Molar Refractivity: 53.1302 cm^3
• Polarizability: 20.043324 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.945

Product Information

• Purity: 95%