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

• ChemBase编号: 4084
• 分子式: C9H14N2O
• 平均质量: 166.22026
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-(2-methylpropyl)pyrazine
• IUPAC传统名: @2-isobutyl-3-methoxypyrazine; 2-isobutyl-3-methoxypyrazine
• 别名: 2-异丁基-3-甲氧基吡嗪; 2-METHOXY-3-ISOBUTYLPYRAZINE; 2-Isobutyl-3-Methoxypyrazine; 2-Isobutyl-3-methoxypyrazine; 2-Methoxy-3-isobutylpyrazine

登记号

• CAS号: 24683-00-9
• EC号: 246-402-1
• MDL号: MFCD00006128
• PubChem SID: 46504637; 160967517; 24901478; 24857918
• PubChem CID: 32594
• FEMA编号: 3132
• 欧洲委员会编号: 11338
• Flavis Number: 14.043

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5381684
• LogD (pH = 7.4): 1.5381808
• Log P: 1.538181
• 摩尔折射率: 46.8889 cm^3
• 极化性: 18.346811 Å^3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.11
• LOG S: -0.9
• 溶解度: 2.09e+01 g/l

分子性质

理化性质

• 闪点: 176 °F; 80 °C; 80°C(176°F)
• 密度: 0.986; 0.99 g/mL at 25 °C(lit.)
• 折射率: 1.49; n20/D 1.49(lit.)
• 感官: green; vegetable; pepper

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: 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

药理学性质

• 过敏源: no known allergens

产品相关信息

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

详细说明

MP Biomedicals - 05211629

MP Biomedicals Rare Chemical collection

DrugBank - DB04512

Drug information: experimental

Sigma Aldrich - 297666

包装
1, 5 g in glass bottle

Sigma Aldrich - 243124

Other Notes
残留物为·2-异丁基-6-甲氧基吡嗪

Sigma Aldrich - W313203

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