(3-chloropyrazin-2-yl)methanol

• ChemBase ID: 287754
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: OCc1c(Cl)nccn1
• Canonical SMILES: OCc1nccnc1Cl
• InChI: InChI=1S/C5H5ClN2O/c6-5-4(3-9)7-1-2-8-5/h1-2,9H,3H2
• InChIKey: NYTVRJQDIXLFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropyrazin-2-yl)methanol
• IUPAC Traditional name: (3-chloropyrazin-2-yl)methanol
• Synonyms: (3-Chloropyrazin-2-yl)methanol

Database IDs

• CAS Number: 89283-32-9
• MDL Number: MFCD11977628
• PubChem SID: 180673285
• PubChem CID: 40152213

CALCULATED PROPERTIES

• Acid pKa: 13.651371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32375535
• LogD (pH = 7.4): -0.3237553
• Log P: -0.32375506
• Molar Refractivity: 33.904 cm^3
• Polarizability: 13.02988 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%