4-[(2-methoxyphenyl)carbamoyl]butanoic acid

• ChemBase ID: 11279
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: N(c1ccccc1OC)C(=O)CCCC(=O)O
• Canonical SMILES: COc1ccccc1NC(=O)CCCC(=O)O
• InChI: InChI=1S/C12H15NO4/c1-17-10-6-3-2-5-9(10)13-11(14)7-4-8-12(15)16/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: NAXHDZDREUYJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxyphenyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(2-methoxyphenyl)carbamoyl]butanoic acid
• Synonyms: 4-(2-Methoxy-phenylcarbamoyl)-butyric acid

Database IDs

• CAS Number: 401629-34-3
• MDL Number: MFCD00435650
• PubChem SID: 160974586
• PubChem CID: 762585

CALCULATED PROPERTIES

• Acid pKa: 3.855048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32633314
• LogD (pH = 7.4): -1.9135216
• Log P: 1.3227164
• Molar Refractivity: 62.8785 cm^3
• Polarizability: 23.809307 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false