2-(carbamoylamino)benzoic acid

• ChemBase ID: 268736
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: c1(c(NC(=O)N)cccc1)C(=O)O
• Canonical SMILES: NC(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C8H8N2O3/c9-8(13)10-6-4-2-1-3-5(6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)
• InChIKey: WIVRIZOJCNHCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046944
• PubChem SID: 164324646
• PubChem CID: 5311473

CALCULATED PROPERTIES

• Acid pKa: 3.531677
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7762071
• LogD (pH = 7.4): -2.180688
• Log P: 1.1849935
• Molar Refractivity: 46.8539 cm^3
• Polarizability: 16.91011 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.564

Product Information

• Purity: 95%