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

• ChemBase ID: 273458
• Molecular Formular: C14H21Cl2N3
• Molecular Mass: 302.24264
• Monoisotopic Mass: 301.11125305
• SMILES: c1(nc2c(n1C(C)C)cccc2)C1NCCC1.Cl.Cl
• Canonical SMILES: CC(n1c(nc2c1cccc2)C1CCCN1)C.Cl.Cl
• InChI: InChI=1S/C14H19N3.2ClH/c1-10(2)17-13-8-4-3-6-11(13)16-14(17)12-7-5-9-15-12;;/h3-4,6,8,10,12,15H,5,7,9H2,1-2H3;2*1H
• InChIKey: QXNFTZZVUFEWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole dihydrochloride
• IUPAC Traditional name: 1-isopropyl-2-(pyrrolidin-2-yl)-1,3-benzodiazole dihydrochloride
• Synonyms: 1-(propan-2-yl)-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole dihydrochloride

Database IDs

• MDL Number: MFCD21602410
• PubChem SID: 164329368
• PubChem CID: 71758745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.61709404
• LogD (pH = 7.4): 0.67658865
• Log P: 2.5058322
• Molar Refractivity: 68.8939 cm^3
• Polarizability: 28.31317 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 2.211

Product Information

• Purity: 95%