4-[(cyclopropylcarbamoyl)amino]benzoic acid

• ChemBase ID: 121230
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: C(=O)(NC1CC1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)NC1CC1
• InChI: InChI=1S/C11H12N2O3/c14-10(15)7-1-3-8(4-2-7)12-11(16)13-9-5-6-9/h1-4,9H,5-6H2,(H,14,15)(H2,12,13,16)
• InChIKey: FTXACWVNUJCGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cyclopropylcarbamoyl)amino]benzoic acid
• IUPAC Traditional name: 4-[(cyclopropylcarbamoyl)amino]benzoic acid
• Synonyms: 4-{[(cyclopropylamino)carbonyl]amino}benzoic acid; 4-(3-cyclopropylureido)benzoic acid

Database IDs

• MDL Number: MFCD11099579
• PubChem SID: 162215583
• PubChem CID: 39732852

CALCULATED PROPERTIES

• Acid pKa: 4.1398377
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.15154609
• LogD (pH = 7.4): -1.8492411
• Log P: 1.2242341
• Molar Refractivity: 58.9618 cm^3
• Polarizability: 21.675142 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.544

Product Information

• Purity: 95%