2-(carbamoylamino)-6-fluorobenzoic acid

• ChemBase ID: 277343
• Molecular Formular: C8H7FN2O3
• Molecular Mass: 198.1511832
• Monoisotopic Mass: 198.04407031
• SMILES: c1(c(NC(=O)N)cccc1F)C(=O)O
• Canonical SMILES: NC(=O)Nc1cccc(c1C(=O)O)F
• InChI: InChI=1S/C8H7FN2O3/c9-4-2-1-3-5(11-8(10)14)6(4)7(12)13/h1-3H,(H,12,13)(H3,10,11,14)
• InChIKey: HALSQQVNTIMBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-6-fluorobenzoic acid
• IUPAC Traditional name: 2-(carbamoylamino)-6-fluorobenzoic acid
• Synonyms: 2-(carbamoylamino)-6-fluorobenzoic acid

Database IDs

• MDL Number: MFCD12171329
• PubChem SID: 164333253
• PubChem CID: 43443216

CALCULATED PROPERTIES

• Acid pKa: 2.7635589
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3446892
• LogD (pH = 7.4): -2.1690967
• Log P: 1.3276955
• Molar Refractivity: 47.0703 cm^3
• Polarizability: 16.725414 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%