2-methoxy-3-(2-methylpropyl)pyrazine

• ChemBase ID: 4084
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: n1c(c(ncc1)OC)CC(C)C
• Canonical SMILES: COc1nccnc1CC(C)C
• InChI: InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3
• InChIKey: UXFSPRAGHGMRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-(2-methylpropyl)pyrazine
• IUPAC Traditional name: @2-isobutyl-3-methoxypyrazine; 2-isobutyl-3-methoxypyrazine
• Synonyms: 2-METHOXY-3-ISOBUTYLPYRAZINE; 2-Isobutyl-3-Methoxypyrazine; 2-Isobutyl-3-methoxypyrazine; 2-Methoxy-3-isobutylpyrazine; 2-异丁基-3-甲氧基吡嗪

Database IDs

• CAS Number: 24683-00-9
• EC Number: 246-402-1
• MDL Number: MFCD00006128
• PubChem SID: 24901478; 46504637; 160967517; 24857918
• PubChem CID: 32594
• FEMA ID: 3132
• Council of Europe Number: 11338
• Flavis Number: 14.043

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5381684
• LogD (pH = 7.4): 1.5381808
• Log P: 1.538181
• Molar Refractivity: 46.8889 cm^3
• Polarizability: 18.346811 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.11
• LOG S: -0.9
• Solubility (Water): 2.09e+01 g/l

PROPERTIES

Physical Property

• Flash Point: 176 °F; 80 °C; 80°C(176°F)
• Density: 0.986; 0.99 g/mL at 25 °C(lit.)
• Refractive Index: 1.49; n20/D 1.49(lit.)
• Organoleptic: green; vegetable; pepper

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 70%; 98%; 99%
• Grade: FG; Halal; Kosher; NI; technical grade
• Empirical Formula (Hill Notation): C9H14N2O

DETAILS

MP Biomedicals - 05211629

MP Biomedicals Rare Chemical collection

DrugBank - DB04512

Drug information: experimental

Sigma Aldrich - 297666

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 243124

Other Notes
remainder 2-isobutyl-6-methoxypyrazine

Sigma Aldrich - W313203

Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 500 g in glass bottle