methyl 5-chloropyrazine-2-carboxylate

• ChemBase ID: 53246
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1c(ncc(n1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(cn1)Cl
• InChI: InChI=1S/C6H5ClN2O2/c1-11-6(10)4-2-9-5(7)3-8-4/h2-3H,1H3
• InChIKey: CVVMLRFXZPKILB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloropyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-chloropyrazine-2-carboxylate
• Synonyms: Methyl 5-chloropyrazine-2-carboxylate; Methyl 5-chloro-2-pyrazinecarboxylate; 2-Chloro-5-(methoxycarbonyl)pyrazine; Methyl 5-chloro-2-pyrazinecarboxylate; 5-氯吡嗪-2-羧酸甲酯

Database IDs

• CAS Number: 33332-25-1
• MDL Number: MFCD01632102
• PubChem SID: 162058009
• PubChem CID: 406081

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.55145013
• LogD (pH = 7.4): 0.55145013
• Log P: 0.55145013
• Molar Refractivity: 39.2636 cm^3
• Polarizability: 15.059706 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90.5-91.5°C
• Boiling Point: 76-78°C/1mm
• Hydrophobicity(logP): 0.053

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C6H5ClN2O2