4-[(2-methoxy-5-methylphenyl)amino]butanoic acid

• ChemBase ID: 265108
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(c(ccc(c1)C)OC)NCCCC(=O)O
• Canonical SMILES: COc1ccc(cc1NCCCC(=O)O)C
• InChI: InChI=1S/C12H17NO3/c1-9-5-6-11(16-2)10(8-9)13-7-3-4-12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15)
• InChIKey: YNIKYUHWSSWCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxy-5-methylphenyl)amino]butanoic acid
• IUPAC Traditional name: 4-[(2-methoxy-5-methylphenyl)amino]butanoic acid
• Synonyms: 4-[(2-methoxy-5-methylphenyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD09808200
• PubChem SID: 164321018
• PubChem CID: 18071536

CALCULATED PROPERTIES

• Acid pKa: 4.611262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6493525
• LogD (pH = 7.4): -0.87801677
• Log P: 0.75046796
• Molar Refractivity: 63.2952 cm^3
• Polarizability: 23.639416 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%