(5-fluoro-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride

• ChemBase ID: 55781
• Molecular Formular: C8H10Cl2FN3
• Molecular Mass: 238.0895032
• Monoisotopic Mass: 237.02358092
• SMILES: n1c([nH]c2c1cc(cc2)F)CN.Cl.Cl
• Canonical SMILES: NCc1nc2c([nH]1)ccc(c2)F.Cl.Cl
• InChI: InChI=1S/C8H8FN3.2ClH/c9-5-1-2-6-7(3-5)12-8(4-10)11-6;;/h1-3H,4,10H2,(H,11,12);2*1H
• InChIKey: BNAYMHMLRWAORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (5-fluoro-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• Synonyms: [(5-Fluoro-1H-benzimidazol-2-yl)methyl]amine dihydrochloride; (5-fluoro-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD12914002
• PubChem SID: 162060544
• PubChem CID: 45158328

CALCULATED PROPERTIES

• Molar Refractivity: 42.9853 cm^3
• Polarizability: 17.655989 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.567269
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8748928
• LogD (pH = 7.4): -0.1881779
• Log P: 0.6011408

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 0.738

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%