2-chloro-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase ID: 308292
• Molecular Formular: C9H10ClN3O
• Molecular Mass: 211.6482
• Monoisotopic Mass: 211.05123964
• SMILES: c1(C(=O)N2CCCC2)nc(Cl)cnc1
• Canonical SMILES: O=C(c1cncc(n1)Cl)N1CCCC1
• InChI: InChI=1S/C9H10ClN3O/c10-8-6-11-5-7(12-8)9(14)13-3-1-2-4-13/h5-6H,1-4H2
• InChIKey: PTLWXHNMPCCMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-chloro-6-(pyrrolidine-1-carbonyl)pyrazine
• Synonyms: 2-chloro-6-(1-pyrrolidinylcarbonyl)pyrazine

Database IDs

• CAS Number: 959241-31-7
• MDL Number: MFCD09864600

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.451763
• LogD (pH = 7.4): 0.45176303
• Log P: 0.45176303
• Molar Refractivity: 53.6511 cm^3
• Polarizability: 20.042784 Å^3
• Polar Surface Area: 46.09 Å^2