1-[(3-methylpyridin-2-yl)methyl]piperazine dihydrochloride

• ChemBase ID: 18956
• Molecular Formular: C11H19Cl2N3
• Molecular Mass: 264.19466
• Monoisotopic Mass: 263.09560298
• SMILES: c1(CN2CCNCC2)ncccc1C.Cl.Cl
• Canonical SMILES: Cc1cccnc1CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H17N3.2ClH/c1-10-3-2-4-13-11(10)9-14-7-5-12-6-8-14;;/h2-4,12H,5-9H2,1H3;2*1H
• InChIKey: AKNZXOWZWTVZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylpyridin-2-yl)methyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[(3-methylpyridin-2-yl)methyl]piperazine dihydrochloride
• Synonyms: 1-(3-Methyl-pyridin-2-ylmethyl)-piperazine dihydrochloride

Database IDs

• MDL Number: MFCD08448114
• PubChem SID: 160982263
• PubChem CID: 45075196

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4278476
• LogD (pH = 7.4): -1.0553955
• Log P: 0.7559351
• Molar Refractivity: 57.7182 cm^3
• Polarizability: 22.739202 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false