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

• ChemBase ID: 286868
• Molecular Formular: C7H6FN3
• Molecular Mass: 151.1410432
• Monoisotopic Mass: 151.05457543
• SMILES: Nc1nc2c([nH]1)ccc(F)c2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)N
• InChI: InChI=1S/C7H6FN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
• InChIKey: MKYGXXIXMHTQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-fluoro-1H-1,3-benzodiazol-2-amine
• Synonyms: 5-Fluoro-1H-benzimidazole-2-amine; 2-amino-5-fluorobenzimidazole

Database IDs

• CAS Number: 30486-73-8
• PubChem SID: 180672399
• PubChem CID: 19017761

CALCULATED PROPERTIES

• Acid pKa: 12.637646
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.14753707
• LogD (pH = 7.4): 0.5317743
• Log P: 1.25753
• Molar Refractivity: 39.3586 cm^3
• Polarizability: 15.429957 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%