5-fluoro-2-(piperidin-2-yl)-1H-1,3-benzodiazole dihydrochloride

• ChemBase ID: 55777
• Molecular Formular: C12H16Cl2FN3
• Molecular Mass: 292.1799432
• Monoisotopic Mass: 291.07053111
• SMILES: n1c([nH]c2c1cc(cc2)F)C1NCCCC1.Cl.Cl
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1.Cl.Cl
• InChI: InChI=1S/C12H14FN3.2ClH/c13-8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10;;/h4-5,7,10,14H,1-3,6H2,(H,15,16);2*1H
• InChIKey: AIGRQHWPFJOABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(piperidin-2-yl)-1H-1,3-benzodiazole dihydrochloride
• IUPAC Traditional name: 5-fluoro-2-(piperidin-2-yl)-1H-1,3-benzodiazole dihydrochloride
• Synonyms: 5-Fluoro-2-piperidin-2-yl-1H-benzimidazole dihydrochloride

Database IDs

• CAS Number: 885275-05-8
• MDL Number: MFCD11841200
• PubChem SID: 162060540
• PubChem CID: 45595248

CALCULATED PROPERTIES

• Acid pKa: 11.48285
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.58034366
• LogD (pH = 7.4): 1.133199
• Log P: 2.0960436
• Molar Refractivity: 59.6472 cm^3
• Polarizability: 24.294718 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false