1-[2-(3-chloropyrazin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 63034
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: N1(C(c2c(nccn2)Cl)CCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCC1c1nccnc1Cl
• InChI: InChI=1S/C10H12ClN3O/c1-7(15)14-6-2-3-8(14)9-10(11)13-5-4-12-9/h4-5,8H,2-3,6H2,1H3
• InChIKey: NSYJRTHFLABMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-chloropyrazin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(3-chloropyrazin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-[2-(3-Chloro-pyrazin-2-yl)-pyrrolidin-1-yl]-ethanone

Database IDs

• MDL Number: MFCD19691517
• PubChem SID: 162028773
• PubChem CID: 66509982

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.22963926
• LogD (pH = 7.4): 0.22963956
• Log P: 0.22963956
• Molar Refractivity: 57.1883 cm^3
• Polarizability: 22.066236 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false