2-(piperidin-3-yl)-1-(propan-2-yl)-1H-1,3-benzodiazole dihydrochloride

• ChemBase ID: 30359
• Molecular Formular: C15H23Cl2N3
• Molecular Mass: 316.26922
• Monoisotopic Mass: 315.12690311
• SMILES: c1(nc2c(n1C(C)C)cccc2)C1CNCCC1.Cl.Cl
• Canonical SMILES: CC(n1c(nc2c1cccc2)C1CCCNC1)C.Cl.Cl
• InChI: InChI=1S/C15H21N3.2ClH/c1-11(2)18-14-8-4-3-7-13(14)17-15(18)12-6-5-9-16-10-12;;/h3-4,7-8,11-12,16H,5-6,9-10H2,1-2H3;2*1H
• InChIKey: LLHHNYBJECNRQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)-1-(propan-2-yl)-1H-1,3-benzodiazole dihydrochloride
• IUPAC Traditional name: 1-isopropyl-2-(piperidin-3-yl)-1,3-benzodiazole dihydrochloride
• Synonyms: 1-Isopropyl-2-piperidin-3-yl-1H-benzoimidazole dihydrochloride; 2-(piperidin-3-yl)-1-(propan-2-yl)-1H-1,3-benzodiazole dihydrochloride

Database IDs

• MDL Number: MFCD11506440
• PubChem SID: 160993666
• PubChem CID: 46736395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7450542
• LogD (pH = 7.4): 0.4113248
• Log P: 2.6391132
• Molar Refractivity: 73.7509 cm^3
• Polarizability: 30.077972 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.54

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%