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| CAS No.: | 6283-71-2 |
|---|---|
| Name: | 2-Cyanobutanedioicacid,dimethylester |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C7H9NO4 |
| Molecular Weight: | 171.153 |
| Synonyms: | Butanedioicacid, cyano-, dimethyl ester (9CI);Succinic acid, cyano-, dimethyl ester(7CI,8CI);(?à)-Dimethylcyanosuccinate;Dimethyl 2-cyanosuccinate;Dimethyl cyanosuccinate;NSC 7708; |
| Density: | 1.181g/cm3 |
| Boiling Point: | 287.9 °C at 760 mmHg |
| Flash Point: | 124.1 °C |
| PSA: | 76.39000 |
| LogP: | -0.13772 |
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- Total:37 Page 1 of 1 1
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Specification
The 2-Cyanosuccinic acid dimethyl ester, with CAS registry number 6283-71-2, has the systematic name of dimethyl 2-cyanobutanedioate. Besides this, it is also called butanedioic acid, 2-cyano-, dimethyl ester. And its classification code is Drug / Therapeutic Agent. The chemical formula of this chemical is C7H9NO4.
Physical properties of 2-Cyanosuccinic acid dimethyl ester: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 76.39 Å2; (7)Index of Refraction: 1.436; (8)Molar Refractivity: 37.9 cm3; (9)Molar Volume: 144.8 cm3; (10)Polarizability: 15.02×10-24cm3; (11)Surface Tension: 40.7 dyne/cm; (12)Enthalpy of Vaporization: 52.71 kJ/mol; (13)Vapour Pressure: 0.00241 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CC(C#N)C(=O)OC
(2)InChI: InChI=1/C7H9NO4/c1-11-6(9)3-5(4-8)7(10)12-2/h5H,3H2,1-2H3
(3)InChIKey: PJAMMJHRVPQDMS-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C7H9NO4/c1-11-6(9)3-5(4-8)7(10)12-2/h5H,3H2,1-2H3
(5)Std. InChIKey: PJAMMJHRVPQDMS-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 4, Pg. 322, 1952. |