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

• ChemBase ID: 55877
• Molecular Formular: C13H19Cl2N3
• Molecular Mass: 288.21606
• Monoisotopic Mass: 287.09560298
• SMILES: c1(nc2c(n1CC)cccc2)C1NCCC1.Cl.Cl
• Canonical SMILES: CCn1c(nc2c1cccc2)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C13H17N3.2ClH/c1-2-16-12-8-4-3-6-10(12)15-13(16)11-7-5-9-14-11;;/h3-4,6,8,11,14H,2,5,7,9H2,1H3;2*1H
• InChIKey: XJRLPZGYRMAGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103653
• PubChem SID: 162060640
• PubChem CID: 56773826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0342684
• LogD (pH = 7.4): 0.2578234
• Log P: 2.089257
• Molar Refractivity: 64.4751 cm^3
• Polarizability: 26.46632 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false