3-[(cyclopropylcarbamoyl)amino]benzoic acid

• ChemBase ID: 121309
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: C(=O)(NC1CC1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)O)NC1CC1
• InChI: InChI=1S/C11H12N2O3/c14-10(15)7-2-1-3-9(6-7)13-11(16)12-8-4-5-8/h1-3,6,8H,4-5H2,(H,14,15)(H2,12,13,16)
• InChIKey: GSWYSHNMCULROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopropylcarbamoyl)amino]benzoic acid
• IUPAC Traditional name: 3-[(cyclopropylcarbamoyl)amino]benzoic acid
• Synonyms: 3-[(cyclopropylcarbamoyl)amino]benzoic acid; 3-(3-cyclopropylureido)benzoic acid

Database IDs

• MDL Number: MFCD11868512
• PubChem SID: 162215662
• PubChem CID: 39732850

CALCULATED PROPERTIES

• Acid pKa: 3.9158592
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.36617863
• LogD (pH = 7.4): -1.9810916
• Log P: 1.2242341
• Molar Refractivity: 58.9618 cm^3
• Polarizability: 21.675188 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 1.774

Product Information

• Purity: 95%