4-(cyclopropylcarbamoyl)benzoic acid

• ChemBase ID: 243769
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(=O)(NC1CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)O)NC1CC1
• InChI: InChI=1S/C11H11NO3/c13-10(12-9-5-6-9)7-1-3-8(4-2-7)11(14)15/h1-4,9H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: BAUPDUHOTZXEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylcarbamoyl)benzoic acid
• IUPAC Traditional name: 4-(cyclopropylcarbamoyl)benzoic acid
• Synonyms: 4-(cyclopropylcarbamoyl)benzoic acid

Database IDs

• MDL Number: MFCD12172461
• PubChem SID: 164299679
• PubChem CID: 16114341

CALCULATED PROPERTIES

• Acid pKa: 3.7454867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.58417106
• LogD (pH = 7.4): -2.1158714
• Log P: 1.1707096
• Molar Refractivity: 54.5005 cm^3
• Polarizability: 20.322609 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.53

Product Information

• Purity: 95%