methyl 6-chloro-3-hydroxypyrazine-2-carboxylate

• ChemBase ID: 802279
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: c1(c(nc(cn1)Cl)C(=O)OC)O
• Canonical SMILES: COC(=O)c1nc(Cl)cnc1O
• InChI: InChI=1S/C6H5ClN2O3/c1-12-6(11)4-5(10)8-2-3(7)9-4/h2H,1H3,(H,8,10)
• InChIKey: QJUBTZMSLDLOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-3-hydroxypyrazine-2-carboxylate
• IUPAC Traditional name: methyl 6-chloro-3-hydroxypyrazine-2-carboxylate
• Synonyms: METHYL 6-CHLORO-3-HYDROXYPYRAZINE-2-CARBOXYLATE

Database IDs

• CAS Number: 21874-47-5

CALCULATED PROPERTIES

• Acid pKa: 10.71299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4923397
• LogD (pH = 7.4): 1.4921348
• Log P: 1.4923424
• Molar Refractivity: 41.558 cm^3
• Polarizability: 15.75192 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%