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

• ChemBase ID: 25108
• Molecular Formular: C9H10FN3
• Molecular Mass: 179.1942032
• Monoisotopic Mass: 179.08587556
• SMILES: n1c([nH]c2c1ccc(c2)F)CCN
• Canonical SMILES: NCCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C9H10FN3/c10-6-1-2-7-8(5-6)13-9(12-7)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)
• InChIKey: DXRBTOABNFRJTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethan-1-amine; 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethanamine; 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: 2-(6-Fluoro-1H-benzimidazol-2-yl)ethanamine; 2-(5-Fluoro-1H-benzimidazol-2-yl)ethylamine; 2-(2-Aminoethyl)-5-fluoro-1H-benzimidazole; 2-(5-FLUORO-1H-BENZIMIDAZOL-2-YL)ETHANAMINE

Database IDs

• CAS Number: 887405-22-3
• MDL Number: MFCD08691440; MFCD06410898
• PubChem SID: 160988415
• PubChem CID: 16767401

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; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%