-
Name
2-cyano-N-[(methylamino)carbonyl]acetamide
- EINECS 230-212-0
- CAS No. 6972-77-6
- Article Data12
- CAS DataBase
- Density 1.213 g/cm3
- Solubility
- Melting Point
- Formula C5H7N3O2
- Boiling Point
- Molecular Weight 141.129
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms N-(Cyanoacetyl)-N'-methylurea;NSC 62581;2-cyano-N-(methylcarbamoyl)acetamide;acetamide, 2-cyano-N-[(methylamino)carbonyl]-;
- PSA 81.99000
- LogP 0.13748
Acetamide,2-cyano-N-[(methylamino)carbonyl]- Specification
The Acetamide,2-cyano-N-[(methylamino)carbonyl]-, with the CAS registry number 6972-77-6 and EINECS registry number 230-212-0, has the systematic name and IUPAC name of 2-cyano-N-(methylcarbamoyl)acetamide. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C5H7N3O2.
The characteristics of Acetamide,2-cyano-N-[(methylamino)carbonyl]- are as followings: (1)ACD/LogP: -1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.19; (4)ACD/LogD (pH 7.4): -2.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.17; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 64.41 Å2; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 32.37 cm3; (15)Molar Volume: 116.3 cm3; (16)Polarizability: 12.83×10-24cm3; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.213 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(NC(=O)NC)CC#N
(2)InChI: InChI=1/C5H7N3O2/c1-7-5(10)8-4(9)2-3-6/h2H2,1H3,(H2,7,8,9,10)
(3)InChIKey: JUFPKJMSAUDBBT-UHFFFAOYAF
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04395, |
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