4,5-dimethyl-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 33108
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1c([nH]c2c1c(c(cc2)C)C)C1NCCC1
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)C1CCCN1
• InChI: InChI=1S/C13H17N3/c1-8-5-6-10-12(9(8)2)16-13(15-10)11-4-3-7-14-11/h5-6,11,14H,3-4,7H2,1-2H3,(H,15,16)
• InChIKey: RMMWWJVDMGWUCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4,5-dimethyl-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 4,5-Dimethyl-2-pyrrolidin-2-yl-1H-benzimidazole

Database IDs

• MDL Number: MFCD09701673
• PubChem SID: 160996415
• PubChem CID: 25219064

CALCULATED PROPERTIES

• Acid pKa: 12.186674
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5995202
• LogD (pH = 7.4): 0.6782179
• Log P: 2.535616
• Molar Refractivity: 64.9122 cm^3
• Polarizability: 26.386288 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false