2-chloro-3-[1-(propan-2-yl)piperidin-3-yl]pyrazine hydrochloride

• ChemBase ID: 63030
• Molecular Formular: C12H19Cl2N3
• Molecular Mass: 276.20536
• Monoisotopic Mass: 275.09560298
• SMILES: N1(CC(c2c(nccn2)Cl)CCC1)C(C)C.Cl
• Canonical SMILES: CC(N1CCCC(C1)c1nccnc1Cl)C.Cl
• InChI: InChI=1S/C12H18ClN3.ClH/c1-9(2)16-7-3-4-10(8-16)11-12(13)15-6-5-14-11;/h5-6,9-10H,3-4,7-8H2,1-2H3;1H
• InChIKey: YHKDWWCQPQCIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[1-(propan-2-yl)piperidin-3-yl]pyrazine hydrochloride
• IUPAC Traditional name: 2-chloro-3-(1-isopropylpiperidin-3-yl)pyrazine hydrochloride
• Synonyms: 2-Chloro-3-(1-isopropyl-piperidin-3-yl)-pyrazine hydrochloride

Database IDs

• MDL Number: MFCD21606261
• PubChem SID: 162028769
• PubChem CID: 71298986

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.46273932
• LogD (pH = 7.4): 1.2876154
• Log P: 1.9094093
• Molar Refractivity: 66.9415 cm^3
• Polarizability: 25.932692 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false