5-methyl-5H,6H,7H-cyclopenta[b]pyrazine

• ChemBase编号: 145909
• 分子式: C8H10N2
• 平均质量: 134.1784
• 单一同位素质量: 134.08439833
• SMILES: CC1CCc2c1nccn2
• Canonical SMILES: CC1CCc2c1nccn2
• InChI: InChI=1S/C8H10N2/c1-6-2-3-7-8(6)10-5-4-9-7/h4-6H,2-3H2,1H3
• InChIKey: YZEFQPIMXZVPKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5H,6H,7H-cyclopenta[b]pyrazine
• IUPAC传统名: 5-methyl-5H,6H,7H-cyclopenta[b]pyrazine
• 别名: 6,7-二氢-5-甲基-5H-环戊二烯并吡嗪; 6,7-二氢-5-甲基环戊基吡嗪; 5H-5-Methyl-6,7-dihydrocyclopenta[b]pyrazine; 5-Methyl-6,7-dihydrocyclopentapyrazine; 6,7-Dihydro-5-methylcyclopentapyrazine

登记号

• CAS号: 23747-48-0
• EC号: 245-864-1
• MDL号: MFCD00040997
• PubChem SID: 162240109; 24901627
• PubChem CID: 32065
• FEMA编号: 3306
• 欧洲委员会编号: 2314
• Flavis Number: 14.037

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8363812
• LogD (pH = 7.4): 0.8364044
• Log P: 0.8364047
• 摩尔折射率: 38.3523 cm^3
• 极化性: 15.015429 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: 201-203°C; 96-99 °C/20 mmHg(lit.)
• 闪点: 174.2 °F; 79 °C
• 密度: 1.055 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.527(lit.)
• 感官: earthy; peanut

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: 26-36/37/39; 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: ≥97%; 98%
• 级别: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C8H10N2

详细说明

Sigma Aldrich - W330604

包装
1 kg in glass bottle
1 sample in glass bottle
25, 100, 250 g in glass bottle
玻璃瓶包装