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| CAS No.: | 99-69-4 |
|---|---|
| Name: | N-(2-carboxyethyl)-N-nitro-beta-alanine |
| Molecular Structure: | |
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| Formula: | C6H10N2O6 |
| Molecular Weight: | 206.155 |
| Synonyms: | Propionicacid, 3,3'-(nitroimino)di- (7CI,8CI);4-Nitro-4-azaheptanedioic acid;NSC206121; |
| EINECS: | 202-779-4 |
| Density: | 1.506 g/cm3 |
| Boiling Point: | 548.8 °C at 760 mmHg |
| Flash Point: | 285.7 °C |
| PSA: | 123.66000 |
| LogP: | -0.04730 |
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- Total:3 Page 1 of 1 1
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Specification
This chemical is called 3,3'-Nitroiminodipropionic acid, and its IUPAC name is 3-[2-carboxyethyl(nitro)amino]propanoic acid. With the molecular formula of C6H10N2O6, its molecular weight is 206.18. The CAS registry number of this chemical is 99-69-4, and its classification code is Drug / Therapeutic Agent.
Other characteristics of the 3,3'-Nitroiminodipropionic acid can be summarised as followings: (1)ACD/LogP: -0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.42; (4)ACD/LogD (pH 7.4): -5.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 101.66 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 42.71 cm3; (15)Molar Volume: 136.8 cm3; (16)Polarizability: 16.93×10-24cm3; (17)Surface Tension: 72 dyne/cm; (18)Density: 1.506 g/cm3; (19)Flash Point: 285.7 °C; (20)Enthalpy of Vaporization: 90.58 kJ/mol; (21)Boiling Point: 548.8 °C at 760 mmHg; (22)Vapour Pressure: 1.72E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)N(CCC(=O)O)CCC(=O)O
2.InChI: InChI=1/C6H10N2O6/c9-5(10)1-3-7(8(13)14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)
3.InChIKey: MXPYFZODOSRODU-UHFFFAOYAC
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 355mg/kg (355mg/kg) | Pharmaceutical Chemistry Journal Vol. 10, Pg. 1504, 1976. |