4-[cyclopropyl(methyl)carbamoyl]benzoic acid

• ChemBase ID: 245138
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=O)(N(C1CC1)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C(=O)O)C1CC1
• InChI: InChI=1S/C12H13NO3/c1-13(10-6-7-10)11(14)8-2-4-9(5-3-8)12(15)16/h2-5,10H,6-7H2,1H3,(H,15,16)
• InChIKey: XZCVLRPEZYZBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[cyclopropyl(methyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 4-[cyclopropyl(methyl)carbamoyl]benzoic acid
• Synonyms: 4-[cyclopropyl(methyl)carbamoyl]benzoic acid

Database IDs

• MDL Number: MFCD12173498
• PubChem SID: 164301048
• PubChem CID: 43452963

CALCULATED PROPERTIES

• Acid pKa: 3.740448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36538073
• LogD (pH = 7.4): -1.8943537
• Log P: 1.3943857
• Molar Refractivity: 59.3972 cm^3
• Polarizability: 22.153212 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.199

Product Information

• Purity: 95%