methyl 3-chloropyrazine-2-carboxylate

• ChemBase ID: 63578
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(c(nccn1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nccnc1Cl
• InChI: InChI=1S/C6H5ClN2O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3
• InChIKey: SSXOFWYPCZOGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloropyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-chloropyrazine-2-carboxylate
• Synonyms: Methyl 3-Chloropyrazine-2-carboxylate; 3-Chloro-2-pyrazinecarboxylic Acid Methyl Ester; 3-Chloro-pyrazine-2-carboxylic acid methyl ester; Methyl 3-chloropyrazine-2-carboxylate

Database IDs

• CAS Number: 27825-21-4
• MDL Number: MFCD03093326
• PubChem SID: 162029317
• PubChem CID: 1519497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5514501
• LogD (pH = 7.4): 0.55145013
• Log P: 0.55145013
• Molar Refractivity: 39.2636 cm^3
• Polarizability: 15.073798 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%; 98%