2-[(2-fluorophenyl)methyl]-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 259930
• Molecular Formular: C14H14Cl2FN3
• Molecular Mass: 314.1854632
• Monoisotopic Mass: 313.05488104
• SMILES: n1c([nH]c2c1cc(N)cc2)Cc1c(F)cccc1.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)Cc1ccccc1F.Cl.Cl
• InChI: InChI=1S/C14H12FN3.2ClH/c15-11-4-2-1-3-9(11)7-14-17-12-6-5-10(16)8-13(12)18-14;;/h1-6,8H,7,16H2,(H,17,18);2*1H
• InChIKey: VJBKNBFQJFMRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-1H-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 2-[(2-fluorophenyl)methyl]-1H-1,3-benzodiazol-5-amine dihydrochloride

Database IDs

• MDL Number: MFCD12197075
• PubChem SID: 164315840
• PubChem CID: 42947900

CALCULATED PROPERTIES

• Acid pKa: 13.100545
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2428132
• LogD (pH = 7.4): 2.2820804
• Log P: 2.5306845
• Molar Refractivity: 69.0479 cm^3
• Polarizability: 26.78349 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.993

Product Information

• Purity: 95%