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

• ChemBase ID: 30355
• Molecular Formular: C12H16ClN3
• Molecular Mass: 237.72854
• Monoisotopic Mass: 237.10327521
• SMILES: c1(nc2c(n1C)cccc2)C1NCCC1.Cl
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCCN1.Cl
• InChI: InChI=1S/C12H15N3.ClH/c1-15-11-7-3-2-5-9(11)14-12(15)10-6-4-8-13-10;/h2-3,5,7,10,13H,4,6,8H2,1H3;1H
• InChIKey: HGLYTEWHQLJCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 1-methyl-2-(pyrrolidin-2-yl)-1,3-benzodiazole hydrochloride
• Synonyms: 1-Methyl-2-pyrrolidin-2-yl-1H-benzoimidazole hydrochloride

Database IDs

• CAS Number: 524674-38-2
• MDL Number: MFCD11506438
• PubChem SID: 160993662
• PubChem CID: 46736393

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3916756
• LogD (pH = 7.4): -0.10117276
• Log P: 1.732449
• Molar Refractivity: 59.7265 cm^3
• Polarizability: 24.619478 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false