2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 30753
• Molecular Formular: C9H11ClFN3
• Molecular Mass: 215.6551432
• Monoisotopic Mass: 215.06255327
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN.Cl
• Canonical SMILES: NCCc1nc2c([nH]1)ccc(c2)F.Cl
• InChI: InChI=1S/C9H10FN3.ClH/c10-6-1-2-7-8(5-6)13-9(12-7)3-4-11;/h1-2,5H,3-4,11H2,(H,12,13);1H
• InChIKey: VRKMPRUDVSHKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethanamine hydrochloride
• Synonyms: 2-(5-Fluoro-1H-benzoimidazol-2-yl)-ethylamine hydrochloride; 2-(5-fluoro-1H-benzo[d]imidazol-2-yl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD09907541
• PubChem SID: 160994060
• PubChem CID: 24279247

CALCULATED PROPERTIES

• Acid pKa: 12.51513
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4849632
• LogD (pH = 7.4): -1.3704966
• Log P: 0.83815354
• Molar Refractivity: 47.6847 cm^3
• Polarizability: 19.419308 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl