2,3,5-trimethylpyrazine

• ChemBase编号: 144618
• 分子式: C7H10N2
• 平均质量: 122.1677
• 单一同位素质量: 122.08439833
• SMILES: Cc1cnc(c(n1)C)C
• Canonical SMILES: Cc1cnc(c(n1)C)C
• InChI: InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3
• InChIKey: IAEGWXHKWJGQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethylpyrazine
• IUPAC传统名: pyrazine, trimethyl-
• 别名: 2,3,5-三甲基吡嗪; 2,3,5-Trimethylpyrazine; 2,3,5-Trimethylpyrazine

登记号

• CAS号: 14667-55-1
• EC号: 238-712-0
• MDL号: MFCD00006145
• Beilstein号: 2423
• PubChem SID: 24901581; 162238830; 24901582; 24851915
• PubChem CID: 26808
• FEMA编号: 3244
• 欧洲委员会编号: 735
• Flavis Number: 14.019

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.06814996
• LogD (pH = 7.4): -0.067990564
• Log P: -0.06798853
• 摩尔折射率: 35.5187 cm^3
• 极化性: 13.828003 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 171-172 °C(lit.); 171-172°C
• 闪点: 129.2 °F; 54 °C; 54°C(129°F)
• 密度: 0.979; 0.979 g/mL at 25 °C(lit.)
• 折射率: 1.5050; n20/D 1.5040(lit.)
• 感官: chocolate; hazelnut; peanut

安全信息

• RTECS编号: UQ3907000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1993; UN1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-22-36/37/38
• 安全公开号: 16-26-36/37/39; 26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H302-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: 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

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥95%; ≥99%; 95+%; 99%
• 级别: FG; Halal; Kosher; natural; NI
• 杂质: ≤0.3% water
• Empirical Formula (Hill Notation): C7H10N2

详细说明

Sigma Aldrich - W324426

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

Sigma Aldrich - 199419

包装
10 g in glass bottle

Sigma Aldrich - W324418

包装
1 kg in glass bottle
包装在玻璃瓶中
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum

参考文献

• Lithiation leads to products of metallation at the 3- and 2-methyl groups in that order, whereas attack at the 5-methyl, surprisingly, is disfavored. For a detailed study of lithiation with LDA, see: J. Org. Chem., 48, 2130 (1983). For subsequent reaction with trans-1,2-dichloroethylene to give isomeric pyrrolo[1,2-a]pyrazines, see: J. Heterocycl. Chem., 18, 445 (1981).