2-chloro-3-(1-methanesulfonylpyrrolidin-2-yl)pyrazine

• ChemBase ID: 63029
• Molecular Formular: C9H12ClN3O2S
• Molecular Mass: 261.72848
• Monoisotopic Mass: 261.03387532
• SMILES: S(=O)(=O)(N1C(c2c(nccn2)Cl)CCC1)C
• Canonical SMILES: Clc1nccnc1C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C9H12ClN3O2S/c1-16(14,15)13-6-2-3-7(13)8-9(10)12-5-4-11-8/h4-5,7H,2-3,6H2,1H3
• InChIKey: WFOLYMUSEIQIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(1-methanesulfonylpyrrolidin-2-yl)pyrazine
• IUPAC Traditional name: 2-chloro-3-(1-methanesulfonylpyrrolidin-2-yl)pyrazine
• Synonyms: 2-Chloro-3-(1-methanesulfonyl-pyrrolidin-2-yl)-pyrazine

Database IDs

• MDL Number: MFCD19691549
• PubChem SID: 162028768
• PubChem CID: 66509899

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2753217
• LogD (pH = 7.4): -0.27532163
• Log P: -0.27532163
• Molar Refractivity: 60.7893 cm^3
• Polarizability: 24.398344 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false