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

• ChemBase ID: 62637
• Molecular Formular: C11H17Cl2N3
• Molecular Mass: 262.17878
• Monoisotopic Mass: 261.07995292
• SMILES: c1(C2N(C(C)C)CCC2)c(nccn1)Cl.Cl
• Canonical SMILES: CC(N1CCCC1c1nccnc1Cl)C.Cl
• InChI: InChI=1S/C11H16ClN3.ClH/c1-8(2)15-7-3-4-9(15)10-11(12)14-6-5-13-10;/h5-6,8-9H,3-4,7H2,1-2H3;1H
• InChIKey: YEKHMWAFYCEALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606029
• PubChem SID: 162028376
• PubChem CID: 71298771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36395687
• LogD (pH = 7.4): 1.6571819
• Log P: 1.7761282
• Molar Refractivity: 62.0845 cm^3
• Polarizability: 24.17201 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