2,3-diamino-5-fluorobenzoic acid

• ChemBase ID: 260030
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: c1(c(c(cc(c1)F)N)N)C(=O)O
• Canonical SMILES: Fc1cc(N)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H7FN2O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,9-10H2,(H,11,12)
• InChIKey: QOAHUTZAPQUPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diamino-5-fluorobenzoic acid
• IUPAC Traditional name: 2,3-diamino-5-fluorobenzoic acid
• Synonyms: 2,3-diamino-5-fluorobenzoic acid

Database IDs

• MDL Number: MFCD12197351
• PubChem SID: 164315940
• PubChem CID: 22411129

CALCULATED PROPERTIES

• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 5.056067
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.17052507
• LogD (pH = 7.4): -1.569709
• Log P: 0.76567876
• Molar Refractivity: 42.9314 cm^3
• Polarizability: 14.75997 Å^3

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.356

Product Information

• Purity: 95%