2-chloro-3-methoxypyrazine

• ChemBase ID: 63833
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: c1nc(c(nc1)OC)Cl
• Canonical SMILES: COc1nccnc1Cl
• InChI: InChI=1S/C5H5ClN2O/c1-9-5-4(6)7-2-3-8-5/h2-3H,1H3
• InChIKey: PUMFABSDZOUISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methoxypyrazine
• IUPAC Traditional name: 2-chloro-3-methoxypyrazine
• Synonyms: 2-Chloro-3-methoxypyrazine

Database IDs

• CAS Number: 40155-28-0
• MDL Number: MFCD02684324
• PubChem SID: 162029572
• PubChem CID: 11804891

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.79890907
• LogD (pH = 7.4): 0.79890907
• Log P: 0.79890907
• Molar Refractivity: 34.387 cm^3
• Polarizability: 13.105447 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.134

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 97%