2-chloro-6-(2-methylpropoxy)pyrazine

• ChemBase ID: 261723
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: n1c(OCC(C)C)cncc1Cl
• Canonical SMILES: CC(COc1cncc(n1)Cl)C
• InChI: InChI=1S/C8H11ClN2O/c1-6(2)5-12-8-4-10-3-7(9)11-8/h3-4,6H,5H2,1-2H3
• InChIKey: SDCKYWPFPKFGLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(2-methylpropoxy)pyrazine
• IUPAC Traditional name: 2-chloro-6-(2-methylpropoxy)pyrazine
• Synonyms: 2-chloro-6-(2-methylpropoxy)pyrazine

Database IDs

• MDL Number: MFCD09807594
• PubChem SID: 164317633
• PubChem CID: 24688978

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.043212
• LogD (pH = 7.4): 2.0432122
• Log P: 2.0432122
• Molar Refractivity: 48.1312 cm^3
• Polarizability: 18.565458 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.821

Product Information

• Purity: 95%