2,3-dimethylpyrazine

• ChemBase编号: 68859
• 分子式: C6H8N2
• 平均质量: 108.14112
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2,3-dimethylpyrazine
• IUPAC传统名: pyrazine, 2,3-dimethyl-
• 别名: 2,3-二甲基吡嗪; 2,3-Dimethyl-1,4-diazine; 2,3-Dimethylpyrazine 99%; 2,3-Dimethylpyrazine; 2,3-Dimethylpyrazine

登记号

• CAS号: 5910-89-4
• EC号: 227-630-0
• MDL号: MFCD00006144
• Beilstein号: 107908
• PubChem SID: 24851913; 162034589; 24901598
• PubChem CID: 22201
• FEMA编号: 3271
• 欧洲委员会编号: 11323
• Flavis Number: 14.05

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.199414
• LogD (pH = 7.4): -0.1993594
• Log P: -0.1993587
• 摩尔折射率: 30.9272 cm^3
• 极化性: 12.062446 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

• 熔点: -12°C; -12°C
• 沸点: 156 °C(lit.); 156°C; 156°C
• 闪点: 129.2 °F; 54 °C; 54°C; 54°C(129°F)
• 密度: 1.011 g/mL at 25 °C(lit.); 1.022
• 折射率: 1.5070; n20/D 1.507(lit.)
• 感官: almond; green; meaty; coffee

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Flammable/Harmful/Irritant; IRRITANT
• RTECS编号: UQ2625000
• 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; 10-22-37/38-41; R:22
• 安全公开号: 16-26-39; 26-36/37; S:36/37/39
• TSCA收录: false; 是
• GHS危险品标识: GHS02; GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H226-H302-H315-H318-H335; H226-H302-H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P280H-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%; 95+%; 98%; 99%
• 级别: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C6H8N2

详细说明

MP Biomedicals - 02150948

Purity: 99%
1 ml=approx. 1.02 g

Sigma Aldrich - W327107

包装
1 kg in glass bottle
玻璃瓶包装
1 sample in glass bottle
100 g in glass bottle
5, 10 kg in steel drum

Sigma Aldrich - 199400

包装
10, 50 g in glass bottle

参考文献

• 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).