2-chloro-3-(propan-2-yloxy)pyrazine

• ChemBase ID: 247810
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: c1(c(nccn1)Cl)OC(C)C
• Canonical SMILES: CC(Oc1nccnc1Cl)C
• InChI: InChI=1S/C7H9ClN2O/c1-5(2)11-7-6(8)9-3-4-10-7/h3-5H,1-2H3
• InChIKey: NRWYWIIGCAQPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(propan-2-yloxy)pyrazine
• IUPAC Traditional name: 2-chloro-3-isopropoxypyrazine
• Synonyms: 2-chloro-3-(propan-2-yloxy)pyrazine

Database IDs

• MDL Number: MFCD14702666
• PubChem SID: 164303720
• PubChem CID: 61699631

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5722921
• LogD (pH = 7.4): 1.5722921
• Log P: 1.5722921
• Molar Refractivity: 43.5544 cm^3
• Polarizability: 16.752668 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.972

Product Information

• Purity: 95%