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

• ChemBase ID: 260760
• Molecular Formular: C13H12Cl2FN3
• Molecular Mass: 300.1588832
• Monoisotopic Mass: 299.03923098
• SMILES: c1(nc2c([nH]1)ccc(c2)N)c1cc(F)ccc1.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)c1cccc(c1)F.Cl.Cl
• InChI: InChI=1S/C13H10FN3.2ClH/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13;;/h1-7H,15H2,(H,16,17);2*1H
• InChIKey: NPMSYEOIRMHARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197235
• PubChem SID: 164316670
• PubChem CID: 45791624

CALCULATED PROPERTIES

• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.373892
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6394149
• LogD (pH = 7.4): 2.538423
• Log P: 2.59805
• Molar Refractivity: 74.9869 cm^3
• Polarizability: 25.704773 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.275

Product Information

• Purity: 95%