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

• ChemBase ID: 55875
• Molecular Formular: C12H17Cl2N3
• Molecular Mass: 274.18948
• Monoisotopic Mass: 273.07995292
• SMILES: n1c([nH]c2c1cc(cc2)C)C1NCCC1.Cl.Cl
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c1-8-4-5-9-11(7-8)15-12(14-9)10-3-2-6-13-10;;/h4-5,7,10,13H,2-3,6H2,1H3,(H,14,15);2*1H
• InChIKey: ZRLJKCZRAZUINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole dihydrochloride
• IUPAC Traditional name: 5-methyl-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole dihydrochloride
• Synonyms: 5-Methyl-2-pyrrolidin-2-yl-1H-benzimidazole dihydrochloride; 5-methyl-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole dihydrochloride

Database IDs

• CAS Number: 885278-00-2
• MDL Number: MFCD07781102; MFCD14705876
• PubChem SID: 162060638
• PubChem CID: 45595252

CALCULATED PROPERTIES

• Acid pKa: 11.67787
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1041751
• LogD (pH = 7.4): 0.18718293
• Log P: 2.0221944
• Molar Refractivity: 59.871 cm^3
• Polarizability: 24.620855 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 1.856

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%