2-chloro-3-(1-methylpyrrolidin-2-yl)pyrazine hydrochloride

• ChemBase ID: 63032
• Molecular Formular: C9H13Cl2N3
• Molecular Mass: 234.12562
• Monoisotopic Mass: 233.04865279
• SMILES: c1(C2N(CCC2)C)c(nccn1)Cl.Cl
• Canonical SMILES: CN1CCCC1c1nccnc1Cl.Cl
• InChI: InChI=1S/C9H12ClN3.ClH/c1-13-6-2-3-7(13)8-9(10)12-5-4-11-8;/h4-5,7H,2-3,6H2,1H3;1H
• InChIKey: ZZACVUOZEDXDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(1-methylpyrrolidin-2-yl)pyrazine hydrochloride
• IUPAC Traditional name: 2-chloro-3-(1-methylpyrrolidin-2-yl)pyrazine hydrochloride
• Synonyms: 2-Chloro-3-(1-methyl-pyrrolidin-2-yl)-pyrazine hydrochloride

Database IDs

• MDL Number: MFCD21606263
• PubChem SID: 162028771
• PubChem CID: 71298988

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.042555
• LogD (pH = 7.4): 0.96035254
• Log P: 1.0027453
• Molar Refractivity: 52.9171 cm^3
• Polarizability: 20.496462 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false