2-[(ethylcarbamoyl)amino]-6-fluorobenzoic acid

• ChemBase ID: 266252
• Molecular Formular: C10H11FN2O3
• Molecular Mass: 226.2043432
• Monoisotopic Mass: 226.07537044
• SMILES: c1(c(NC(=O)NCC)cccc1F)C(=O)O
• Canonical SMILES: CCNC(=O)Nc1cccc(c1C(=O)O)F
• InChI: InChI=1S/C10H11FN2O3/c1-2-12-10(16)13-7-5-3-4-6(11)8(7)9(14)15/h3-5H,2H2,1H3,(H,14,15)(H2,12,13,16)
• InChIKey: DNKWITUQMVGRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(ethylcarbamoyl)amino]-6-fluorobenzoic acid
• IUPAC Traditional name: 2-[(ethylcarbamoyl)amino]-6-fluorobenzoic acid
• Synonyms: 2-[(ethylcarbamoyl)amino]-6-fluorobenzoic acid

Database IDs

• MDL Number: MFCD12171326
• PubChem SID: 164322162
• PubChem CID: 43443200

CALCULATED PROPERTIES

• Acid pKa: 2.7629905
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.76469404
• LogD (pH = 7.4): -1.5886542
• Log P: 1.9081795
• Molar Refractivity: 56.7156 cm^3
• Polarizability: 20.340513 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%