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

• ChemBase ID: 272921
• Molecular Formular: C9H12Cl2FN3
• Molecular Mass: 252.1160832
• Monoisotopic Mass: 251.03923098
• SMILES: n1c(n(c2c1cc(cc2)F)C)CN.Cl.Cl
• Canonical SMILES: NCc1nc2c(n1C)ccc(c2)F.Cl.Cl
• InChI: InChI=1S/C9H10FN3.2ClH/c1-13-8-3-2-6(10)4-7(8)12-9(13)5-11;;/h2-4H,5,11H2,1H3;2*1H
• InChIKey: ATRLZXNWGHTKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (5-fluoro-1-methyl-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• Synonyms: (5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD18483215
• PubChem SID: 164328831
• PubChem CID: 54592696

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6386412
• LogD (pH = 7.4): 0.04971975
• Log P: 0.8248169
• Molar Refractivity: 47.882 cm^3
• Polarizability: 19.416798 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.702

Product Information

• Purity: 95%