2-(carbamoylamino)-4-chlorobenzoic acid

• ChemBase ID: 264278
• Molecular Formular: C8H7ClN2O3
• Molecular Mass: 214.60578
• Monoisotopic Mass: 214.01451977
• SMILES: c1(c(NC(=O)N)cc(cc1)Cl)C(=O)O
• Canonical SMILES: NC(=O)Nc1cc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C8H7ClN2O3/c9-4-1-2-5(7(12)13)6(3-4)11-8(10)14/h1-3H,(H,12,13)(H3,10,11,14)
• InChIKey: XASXTCYIFHJOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-4-chlorobenzoic acid
• IUPAC Traditional name: 2-(carbamoylamino)-4-chlorobenzoic acid
• Synonyms: 2-(carbamoylamino)-4-chlorobenzoic acid

Database IDs

• MDL Number: MFCD09048937
• PubChem SID: 164320188
• PubChem CID: 9859199

CALCULATED PROPERTIES

• Acid pKa: 3.529864
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.17390756
• LogD (pH = 7.4): -1.5772121
• Log P: 1.7890382
• Molar Refractivity: 51.6587 cm^3
• Polarizability: 18.87314 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.412

Product Information

• Purity: 95%