methyl 6-chloropyrazine-2-carboxylate

• ChemBase ID: 63582
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(C(=O)OC)cncc(Cl)n1
• Canonical SMILES: COC(=O)c1cncc(n1)Cl
• InChI: InChI=1S/C6H5ClN2O2/c1-11-6(10)4-2-8-3-5(7)9-4/h2-3H,1H3
• InChIKey: MVVYUJFEXRODQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloropyrazine-2-carboxylate
• IUPAC Traditional name: 2-chloro-6-CO2ME-pyrazine
• Synonyms: methyl 6-chloro-2-pyrazinecarboxylate; Methyl 6-chloropyrazine-2-carboxylate

Database IDs

• CAS Number: 23611-75-8
• MDL Number: MFCD10686598
• PubChem SID: 162029321
• PubChem CID: 11084353

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: 15.058089 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.053

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%