3-(2-methylcyclopropaneamido)benzoic acid

• ChemBase ID: 256750
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C1(CC1C)C(=O)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: CC1CC1C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H13NO3/c1-7-5-10(7)11(14)13-9-4-2-3-8(6-9)12(15)16/h2-4,6-7,10H,5H2,1H3,(H,13,14)(H,15,16)
• InChIKey: NJHLXYNGPQOJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylcyclopropaneamido)benzoic acid
• IUPAC Traditional name: 3-(2-methylcyclopropaneamido)benzoic acid
• Synonyms: 3-{[(2-methylcyclopropyl)carbonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD09732918
• PubChem SID: 164312660
• PubChem CID: 16786173

CALCULATED PROPERTIES

• Acid pKa: 3.9195962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.34854165
• LogD (pH = 7.4): -1.2680025
• Log P: 1.9353544
• Molar Refractivity: 60.125 cm^3
• Polarizability: 22.352045 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.071

Product Information

• Purity: 95%