2,3-dimethylpyrazine

• ChemBase ID: 68859
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: c1(c(nccn1)C)C
• Canonical SMILES: Cc1nccnc1C
• InChI: InChI=1S/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H3
• InChIKey: OXQOBQJCDNLAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylpyrazine
• IUPAC Traditional name: pyrazine, 2,3-dimethyl-
• Synonyms: 2,3-Dimethyl-1,4-diazine; 2,3-Dimethylpyrazine 99%; 2,3-Dimethylpyrazine; 2,3-Dimethylpyrazine; 2,3-二甲基吡嗪

Database IDs

• CAS Number: 5910-89-4
• EC Number: 227-630-0
• MDL Number: MFCD00006144
• Beilstein Number: 107908
• PubChem SID: 24851913; 162034589; 24901598
• PubChem CID: 22201
• FEMA ID: 3271
• Council of Europe Number: 11323
• Flavis Number: 14.05

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.199414
• LogD (pH = 7.4): -0.1993594
• Log P: -0.1993587
• Molar Refractivity: 30.9272 cm^3
• Polarizability: 12.062446 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -12°C; -12°C
• Boiling Point: 156 °C(lit.); 156°C; 156°C
• Flash Point: 129.2 °F; 54 °C; 54°C; 54°C(129°F)
• Density: 1.011 g/mL at 25 °C(lit.); 1.022
• Refractive Index: 1.5070; n20/D 1.507(lit.)
• Organoleptic: almond; green; meaty; coffee

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Flammable/Harmful/Irritant; IRRITANT
• RTECS: UQ2625000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22-36/37/38; 10-22-37/38-41; R:22
• Safety Statements: 16-26-39; 26-36/37; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335; H226-H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; 95+%; 98%; 99%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C6H8N2

DETAILS

MP Biomedicals - 02150948

Purity: 99%
1 ml=approx. 1.02 g

Sigma Aldrich - W327107

Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
100 g in glass bottle
5, 10 kg in steel drum

Sigma Aldrich - 199400

Packaging
10, 50 g in glass bottle

REFERENCES

• Lithiation with LDA occurs selectively on the side-chain. In a competitive study, the 2,3-dimethyl isomer was found to be attacked faster than the 2,6-isomer: J. Org. Chem., 48, 2130 (1983).