5-fluoro-1H-1,3-benzodiazole-7-carboxylic acid hydrochloride

• ChemBase ID: 261008
• Molecular Formular: C8H6ClFN2O2
• Molecular Mass: 216.5968432
• Monoisotopic Mass: 216.01018334
• SMILES: c1(c2c(nc[nH]2)cc(c1)F)C(=O)O.Cl
• Canonical SMILES: Fc1cc2nc[nH]c2c(c1)C(=O)O.Cl
• InChI: InChI=1S/C8H5FN2O2.ClH/c9-4-1-5(8(12)13)7-6(2-4)10-3-11-7;/h1-3H,(H,10,11)(H,12,13);1H
• InChIKey: NRCNFXCHQHRRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-1,3-benzodiazole-7-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-fluoro-3H-1,3-benzodiazole-4-carboxylic acid hydrochloride
• Synonyms: 5-fluoro-1H-1,3-benzodiazole-7-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD12912783
• PubChem SID: 164316918
• PubChem CID: 45791686

CALCULATED PROPERTIES

• Acid pKa: 0.8482396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17843325
• LogD (pH = 7.4): -1.2223197
• Log P: -0.11718441
• Molar Refractivity: 42.4411 cm^3
• Polarizability: 16.69806 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.809

Product Information

• Purity: 95%