40149-67-5 (1,4-二甲基2-氨基丁二酸酯,1,4-dimethyl 2-aminobutanedioate)

快速询单

结构式：

1,4-二甲基2-氨基丁二酸酯MOL文件

CAS号：

40149-67-5

中文名称：

1,4-二甲基2-氨基丁二酸酯

英文名称：

1,4-dimethyl 2-aminobutanedioate

分子式：

C₆H₁₁NO₄

分子量：

161.155842065811

1,4-二甲基2-氨基丁二酸酯(40149-67-5)名称与标识符

名称

英文别名：

Asparticacid, 1,4-dimethyl ester;dimethyl DL-aspartate;dimethyl 2-aminobutanedioate;1,4-dimethyl 2-aminobutanedioate;EINECS 254-813-2;Asparaginsauredimethylester;EN300-34901;Aspartic acid, dimethyl ester;AKOS015997603;40149-67-5;SCHEMBL196759;

标识符

MDL：

MFCD22384344

InChIKey：

BYHXBBOSJKPUJL-UHFFFAOYSA-N

Inchi：

1S/C6H11NO4/c1-10-5(8)3-4(7)6(9)11-2/h4H,3,7H2,1-2H3

SMILES：

O(C)C(C(CC(=O)OC)N)=O

1,4-二甲基2-氨基丁二酸酯(40149-67-5)物化性质

实验特性

PSA : 78.62
沸点 : 223°Cat760mmHg
闪点 : 88.9°C
密度 : 1.162

计算特性

精确分子量 : 161.06883
氢键供体数量 : 1
氢键受体数量 : 5
可旋转化学键数量 : 5
同位素质量 : 161.069
重原子数量 : 11
复杂度 : 157
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 1
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : -0.9
拓扑分子极性表面积 : 78.6Å²

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