ethyl methanecarboximidate hydrochloride

• ChemBase编号: 148291
• 分子式: C3H8ClNO
• 平均质量: 109.55472
• 单一同位素质量: 109.02944156
• SMILES: CCOC=N.Cl
• Canonical SMILES: CCOC=N.Cl
• InChI: InChI=1S/C3H7NO.ClH/c1-2-5-3-4;/h3-4H,2H2,1H3;1H
• InChIKey: JPUTTYRVDANTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl methanecarboximidate hydrochloride
• IUPAC传统名: ethyl methanecarboximidate hydrochloride
• 别名: 甲亚胺乙酯 盐酸盐; Ethyl methanimidate hydrochloride; Ethyl formimidate hydrochloride

登记号

• CAS号: 16694-46-5
• MDL号: MFCD00192154
• PubChem SID: 162242467; 24864683
• PubChem CID: 12578842

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.9792162
• LogD (pH = 7.4): -0.27471802
• Log P: 0.21025243
• 摩尔折射率: 30.4118 cm^3
• 极化性: 7.6842756 Å^3
• 极化表面积: 33.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 75 °C (dec.)(lit.)

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: 26-37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 线性分子式: HC(=NH)OC2H5·HCl

详细说明

Sigma Aldrich - 396788

包装
10 g in glass bottle
Application
Reactant involved in the synthesis of biologically active molecules including:
• Bredinin via amination of an acyclic precursor1
• Amidine conjugates of the ornithine moiety of an antifungal2Reactant involved in:
• Intermolecular cyclization3
• Mo-catalyzed asymmetric ring-closing metathesis for synthesis of cyclid amides and amines4
• Synthesis of peptidic 1-cyanopyrrolidines5