2-chloro-3-(1-methanesulfonylpiperidin-4-yl)pyrazine

• ChemBase ID: 62610
• Molecular Formular: C10H14ClN3O2S
• Molecular Mass: 275.75506
• Monoisotopic Mass: 275.04952538
• SMILES: S(=O)(=O)(N1CCC(c2c(nccn2)Cl)CC1)C
• Canonical SMILES: Clc1nccnc1C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C10H14ClN3O2S/c1-17(15,16)14-6-2-8(3-7-14)9-10(11)13-5-4-12-9/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: KIWSWOYSCUQHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(1-methanesulfonylpiperidin-4-yl)pyrazine
• IUPAC Traditional name: 2-chloro-3-(1-methanesulfonylpiperidin-4-yl)pyrazine
• Synonyms: 2-Chloro-3-(1-methanesulfonyl-piperidin-4-yl)-pyrazine

Database IDs

• MDL Number: MFCD19691551
• PubChem SID: 162028349
• PubChem CID: 66509901

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2979482
• LogD (pH = 7.4): -0.29794803
• Log P: -0.29794803
• Molar Refractivity: 65.8003 cm^3
• Polarizability: 26.220667 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