4-fluoro-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 292777
• Molecular Formular: C7H6FN3
• Molecular Mass: 151.1410432
• Monoisotopic Mass: 151.05457543
• SMILES: Nc1nc2c([nH]1)cccc2F
• Canonical SMILES: Nc1nc2c([nH]1)cccc2F
• InChI: InChI=1S/C7H6FN3/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3H,(H3,9,10,11)
• InChIKey: SEBBYGDROFRJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 4-fluoro-1H-1,3-benzodiazol-2-amine
• Synonyms: 4-Fluoro-1H-benzo[d]imidazol-2-amine

Database IDs

• CAS Number: 1249526-67-7
• PubChem SID: 180678308
• PubChem CID: 62678510

CALCULATED PROPERTIES

• Acid pKa: 12.385277
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.15271807
• LogD (pH = 7.4): 1.154864
• Log P: 1.25753
• Molar Refractivity: 39.3586 cm^3
• Polarizability: 15.4360075 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%