5-fluoro-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 33118
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: n1c([nH]c2c1cc(cc2)F)C1NCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1
• InChI: InChI=1S/C11H12FN3/c12-7-3-4-8-10(6-7)15-11(14-8)9-2-1-5-13-9/h3-4,6,9,13H,1-2,5H2,(H,14,15)
• InChIKey: ALCGMNWDBVLARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 5-Fluoro-2-pyrrolidin-2-yl-1H-benzimidazole; 5-FLUORO-2-PYRROLIDIN-2-YL-1H-BENZOIMIDAZOLE

Database IDs

• CAS Number: 885277-90-7
• MDL Number: MFCD06738998; MFCD11036036
• PubChem SID: 160996425
• PubChem CID: 25219069

CALCULATED PROPERTIES

• Acid pKa: 11.485046
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4731911
• LogD (pH = 7.4): -0.18329021
• Log P: 1.651475
• Molar Refractivity: 55.0462 cm^3
• Polarizability: 22.452164 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%