methyl 3-aminobut-2-enoate

• ChemBase编号: 69382
• 分子式: C5H9NO2
• 平均质量: 115.13046
• 单一同位素质量: 115.06332853
• SMILES: C(=O)(/C=C(/C)\N)OC
• Canonical SMILES: COC(=O)/C=C(\N)/C
• InChI: InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3-
• InChIKey: XKORCTIIRYKLLG-ARJAWSKDSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-aminobut-2-enoate; methyl (2Z)-3-aminobut-2-enoate
• IUPAC传统名: methyl 3-aminobut-2-enoate; methyl (2Z)-3-aminobut-2-enoate
• 别名: 3-氨基-2-丁烯酸甲酯; 3-氨基巴豆酸甲酯; 3-氨基丁烯酸甲酯; METHYL-β-AMINOCROTONATE; Methyl 3-amino-2-butenoate; Methyl 3-aminocrotonate; Methyl 3-aminocrotonate; Methyl 3-aminobut-2-enoate; 3-Amino-2-butenoic Acid Methyl Ester; 3-Aminocrotonic Acid Methyl Ester; Methyl 3-Amino-2-butenenoate; Methyl 3-Aminocrotonoate; Methyl β-Aminocrotonate; β-Aminocrotonic Acid Methyl Ester; methyl 3-aminobut-2-enoate

登记号

• CAS号: 14205-39-1
• EC号: 238-056-5
• MDL号: MFCD00071534; MFCD00008072
• Beilstein号: 956592
• PubChem SID: 162035108; 24847922
• PubChem CID: 643918

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.24307932
• LogD (pH = 7.4): -0.24307932
• Log P: -0.24307932
• 摩尔折射率: 31.5148 cm^3
• 极化性: 11.62605 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 19.936947

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: crystals; Off-White to Pale Yellow Solid
• 熔点: 81 - 83°C; 81.0-84.0 °C; 81-83 °C(lit.); 81-83°C; 81-85°C; 82-84°C
• 沸点: 122°C/42mm
• 闪点: 195.8 °F; 91 °C; 91°C(195°F)
• 疏水性(logP): 0.196

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Hygroscopic; IRRITANT
• RTECS编号: EM9092500
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/22-36/37/38-43; 22
• 安全公开号: 9-24-26-37-60
• TSCA收录: false; 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H319-H330; H302-H332-H315-H319-H317-H335
• GHS警示性声明: P260-P284-P305 + P351 + P338-P310; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%; 98.0-100.3% (w/w) (GC)
• 级别: Lonza quality
• 杂质: ≤1.0 % (w/w) water (Karl Fischer)
• 线性分子式: CH3C(NH2)=CHCOOCH3

详细说明

MP Biomedicals - 05213529

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 688894

包装
1 kg in poly bottle
10 kg in fiber drum

Sigma Aldrich - 129712

包装
100, 500 g in poly bottle

Toronto Research Chemicals - M285900

Nitrendipine (N490150) metabolite. The pharmacokinetics of Nitrendipine was studied in the rat and 6 major metabolites were identified.

参考文献

• Meyer, H., et al.: Arzneim.-Forsch., 33, 1528 (1983)
• Reaction with aryldiazonium salts gave, instead of the expected triazene, methyl 2-arylhydrazono-3-ketobutyrates, formed by electrophilic attack at the ɑ-carbon and hydrolysis of the resulting imine: Can. J. Chem., 73, 169 (1995).