2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole dihydrochloride

• ChemBase ID: 251990
• Molecular Formular: C11H15Cl2N3
• Molecular Mass: 260.1629
• Monoisotopic Mass: 259.06430286
• SMILES: c1(nc2c([nH]1)cccc2)C1NCCC1.Cl.Cl
• Canonical SMILES: C1CNC(C1)c1nc2c([nH]1)cccc2.Cl.Cl
• InChI: InChI=1S/C11H13N3.2ClH/c1-2-5-9-8(4-1)13-11(14-9)10-6-3-7-12-10;;/h1-2,4-5,10,12H,3,6-7H2,(H,13,14);2*1H
• InChIKey: CPYWWIVISUIUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59592-35-7
• MDL Number: MFCD06407422
• PubChem SID: 164307900
• PubChem CID: 16280748

CALCULATED PROPERTIES

• Acid pKa: 11.408891
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6150115
• LogD (pH = 7.4): -0.32266426
• Log P: 1.5087731
• Molar Refractivity: 54.8298 cm^3
• Polarizability: 22.85728 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.357

Product Information

• Purity: 95%
• Salt Data: 2HCl