2-methoxypyrazine

• ChemBase ID: 64292
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: n1c(OC)cncc1
• Canonical SMILES: COc1cnccn1
• InChI: InChI=1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3
• InChIKey: WKSXRWSOSLGSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypyrazine
• IUPAC Traditional name: 2-methoxypyrazine
• Synonyms: 2-Methoxypyrazine; 2-Methoxypyrazine; 2-甲氧基吡嗪

Database IDs

• CAS Number: 3149-28-8
• EC Number: 221-579-8
• MDL Number: MFCD00006126
• Beilstein Number: 2241
• PubChem SID: 162030031; 24901623; 24857533
• PubChem CID: 18467
• FEMA ID: 3302
• Council of Europe Number: 11347
• Flavis Number: 14.054

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.025315356
• LogD (pH = 7.4): -0.025312806
• Log P: -0.025312774
• Molar Refractivity: 28.5209 cm^3
• Polarizability: 11.073597 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147-149°C; 60-61 °C/29 mmHg(lit.)
• Flash Point: 114.8 °F; 45°C(113°F); 46 °C
• Density: 1.14 g/mL at 25 °C(lit.); 1.143
• Refractive Index: 1.5090; n20/D 1.509(lit.)
• Organoleptic: chocolate; nutty

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22-37/38-41; 10-36/37/38
• Safety Statements: 16-26-39; 23-26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 3
• Regulation Compliance: FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 95%; 96%; 98%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C5H6N2O

DETAILS

MP Biomedicals - 05216480

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W330205

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 291420

Packaging
5 g in glass bottle

REFERENCES

• 2-Methoxypyrazine and related compounds undergo radical acylation by aliphatic aldehydes in the presence of an initiator. For a study of substituent and directing effects, see: J. Org. Chem., 54, 640 (1989):