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

• ChemBase ID: 236583
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: n1c([nH]c2c1cc(cc2)Cl)C1NCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)C1CCCN1
• InChI: InChI=1S/C11H12ClN3/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: WTWLSXNDPSJKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 5-chloro-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD09701686
• PubChem SID: 164292493
• PubChem CID: 43114474

CALCULATED PROPERTIES

• Acid pKa: 11.308417
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0106109
• LogD (pH = 7.4): 0.28125936
• Log P: 2.1128178
• Molar Refractivity: 59.6346 cm^3
• Polarizability: 24.674314 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.148

Product Information

• Purity: 95%