4-[(3,5-dimethylphenyl)formamido]butanoic acid

• ChemBase ID: 282630
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1(C(=O)NCCCC(=O)O)cc(cc(c1)C)C
• Canonical SMILES: O=C(c1cc(C)cc(c1)C)NCCCC(=O)O
• InChI: InChI=1S/C13H17NO3/c1-9-6-10(2)8-11(7-9)13(17)14-5-3-4-12(15)16/h6-8H,3-5H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: SGYRUHFWKUSLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethylphenyl)formamido]butanoic acid
• IUPAC Traditional name: 4-[(3,5-dimethylphenyl)formamido]butanoic acid
• Synonyms: 4-[(3,5-dimethylbenzoyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD08445096
• PubChem SID: 180668161
• PubChem CID: 16228515

CALCULATED PROPERTIES

• Acid pKa: 3.972891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.54247516
• LogD (pH = 7.4): -1.0963845
• Log P: 2.0780623
• Molar Refractivity: 65.6545 cm^3
• Polarizability: 24.583603 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%