2-(6-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 272403
• Molecular Formular: C10H14Cl2FN3
• Molecular Mass: 266.1426632
• Monoisotopic Mass: 265.05488104
• SMILES: c1(n(c2c(n1)ccc(c2)F)C)CCN.Cl.Cl
• Canonical SMILES: NCCc1nc2c(n1C)cc(cc2)F.Cl.Cl
• InChI: InChI=1S/C10H12FN3.2ClH/c1-14-9-6-7(11)2-3-8(9)13-10(14)4-5-12;;/h2-3,6H,4-5,12H2,1H3;2*1H
• InChIKey: PFWTZLRTUZFORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(6-fluoro-1-methyl-1,3-benzodiazol-2-yl)ethanamine dihydrochloride
• Synonyms: 2-(6-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD18380676
• PubChem SID: 164328313
• PubChem CID: 50988362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.23511
• LogD (pH = 7.4): -1.1362512
• Log P: 1.0618296
• Molar Refractivity: 52.5814 cm^3
• Polarizability: 21.18081 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.811

Product Information

• Purity: 95%