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

• ChemBase ID: 256337
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C(=O)(c1ccc(cc1)OC)NCCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCCC(=O)O
• InChI: InChI=1S/C12H15NO4/c1-17-10-6-4-9(5-7-10)12(16)13-8-2-3-11(14)15/h4-7H,2-3,8H2,1H3,(H,13,16)(H,14,15)
• InChIKey: DZTVZKSCFQIBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72432-14-5
• MDL Number: MFCD00434431
• PubChem SID: 164312247
• PubChem CID: 155723

CALCULATED PROPERTIES

• Acid pKa: 3.9382353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6753383
• LogD (pH = 7.4): -2.2998822
• Log P: 0.89354813
• Molar Refractivity: 62.0353 cm^3
• Polarizability: 23.610231 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.279

Product Information

• Purity: 95%