methyl pyrazine-2-carboxylate

• ChemBase ID: 59183
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1cncc(n1)C(=O)OC
• Canonical SMILES: COC(=O)c1cnccn1
• InChI: InChI=1S/C6H6N2O2/c1-10-6(9)5-4-7-2-3-8-5/h2-4H,1H3
• InChIKey: TWIIRMSFZNYMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pyrazine-2-carboxylate
• IUPAC Traditional name: 2-methylpyrazine carboxylate
• Synonyms: Methyl 2-pyrazinecarboxylate; Methyl pyrazine-2-carboxylate 98%; Methyl 2-pyrazinecarboxylate; Methyl pyrazinoate; Pyrazine-2-carboxylic acid methyl ester; Methyl pyrazine-2-carboxylate; Methyl pyrazine-2-carboxylate; 2-吡嗪羧酸甲酯; 吡嗪-2-羧酸甲酯

Database IDs

• CAS Number: 6164-79-0
• EC Number: 228-198-6
• MDL Number: MFCD00014611
• Beilstein Number: 118345
• Merck Index: 147959
• PubChem SID: 24873927; 162063946
• PubChem CID: 72662

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.27277187
• LogD (pH = 7.4): -0.27277175
• Log P: -0.27277175
• Molar Refractivity: 33.3975 cm^3
• Polarizability: 13.024475 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60°C; 57-61 °C(lit.); 57-61°C; 59 - 61°C
• Flash Point: >100°C(212°F)
• Hydrophobicity(logP): -0.673

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C6H6N2O2

DETAILS

Sigma Aldrich - 519677

Packaging
5 g in glass bottle