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

• ChemBase ID: 13883
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: c1(c(cccc1)OC)C(=O)NCCCC(=O)O
• Canonical SMILES: COc1ccccc1C(=O)NCCCC(=O)O
• InChI: InChI=1S/C12H15NO4/c1-17-10-6-3-2-5-9(10)12(16)13-8-4-7-11(14)15/h2-3,5-6H,4,7-8H2,1H3,(H,13,16)(H,14,15)
• InChIKey: SEOYJTIHERCQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00436419
• PubChem SID: 160977190
• PubChem CID: 1901081

CALCULATED PROPERTIES

• Acid pKa: 3.752971
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8540942
• LogD (pH = 7.4): -2.389809
• Log P: 0.89354813
• Molar Refractivity: 62.0353 cm^3
• Polarizability: 23.612816 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