2-(N-methylcyclopropaneamido)benzoic acid

• ChemBase ID: 259326
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=O)(N(c1c(C(=O)O)cccc1)C)C1CC1
• Canonical SMILES: O=C(N(c1ccccc1C(=O)O)C)C1CC1
• InChI: InChI=1S/C12H13NO3/c1-13(11(14)8-6-7-8)10-5-3-2-4-9(10)12(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
• InChIKey: AWOJOHWMTXGZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methylcyclopropaneamido)benzoic acid
• IUPAC Traditional name: 2-(N-methylcyclopropaneamido)benzoic acid
• Synonyms: 2-[cyclopropane(methyl)amido]benzoic acid

Database IDs

• MDL Number: MFCD06326874
• PubChem SID: 164315236
• PubChem CID: 2325062

CALCULATED PROPERTIES

• Acid pKa: 3.5282257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45212165
• LogD (pH = 7.4): -1.8543612
• Log P: 1.5124013
• Molar Refractivity: 58.6923 cm^3
• Polarizability: 22.353165 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.814

Product Information

• Purity: 95%