4-[(4-methoxyphenyl)amino]butanoic acid

• ChemBase ID: 276815
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)(O)CCCNc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NCCCC(=O)O
• InChI: InChI=1S/C11H15NO3/c1-15-10-6-4-9(5-7-10)12-8-2-3-11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)
• InChIKey: LXPFLIUKOLTAIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxyphenyl)amino]butanoic acid
• IUPAC Traditional name: 4-[(4-methoxyphenyl)amino]butanoic acid
• Synonyms: 4-[(4-methoxyphenyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD09814968
• PubChem SID: 164332725
• PubChem CID: 20292245

CALCULATED PROPERTIES

• Acid pKa: 4.3818994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28191364
• LogD (pH = 7.4): -1.4715477
• Log P: -0.26276022
• Molar Refractivity: 58.254 cm^3
• Polarizability: 21.877367 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.805

Product Information

• Purity: 95%