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| CAS No.: | 31959-87-2 |
|---|---|
| Name: | Mitoquazone |
| Molecular Structure: | |
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| Formula: | C5H12 N8 . 2 Cl H . 2 H2 O |
| Molecular Weight: | 293.15482 |
| Synonyms: | Guanidine,1,1'-[(methylethanediylidene)dinitrilo]di-, dihydrochloride, dihydrate (8CI);1,1'-[(Methylethanediylidene)dinitrilo]diguanidine dihydrochloride dihydrate |
| Density: | g/cm3 |
| Boiling Point: | 436.6°Cat760mmHg |
| Flash Point: | 217.8°C |
| Safety: | A skin irritant. Experimental reproductive effects. Questionable carcinogen with experimental neoplastigenic data. When heated to decomposition it emits very toxic fumes of HCl and NOx. |
| PSA: | 166.98000 |
| LogP: | 2.17150 |
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Chemistry
Molecule structure of Guanidine, 1,1'-((methylethanediylidene)dinitrilo)bis-, dihydrochloride, dihydrate (CAS NO.31959-87-2) :
IUPAC Name: 2-[(E)-[(1E)-1-(diaminomethylidenehydrazinylidene)propan-2-ylidene]amino]guanidine dihydrate dihydrochloride
Molecular Weight: 293.15482 g/mol
Molecular Formula: C5H18Cl2N8O2
Boiling Point: 436.6 °C at 760 mmHg
Flash Point: 217.8 °C
Enthalpy of Vaporization: 69.31 kJ/mol
Vapour Pressure: 7.99E-08 mmHg at 25 °C
H-Bond Donor: 8
H-Bond Acceptor: 10
Rotatable Bond Count: 3
Tautomer Count: 8
Exact Mass: 292.092977
MonoIsotopic Mass: 292.092977
Topological Polar Surface Area: 156
Heavy Atom Count: 17
Complexity: 264
Canonical SMILES: CC(=NN=C(N)N)C=NN=C(N)N.O.O.Cl.Cl
Isomeric SMILES: C/C(=N\N=C(N)N)/C=N/N=C(N)N.O.O.Cl.Cl
InChI: InChI=1S/C5H12N8.2ClH.2H2O/c1-3(11-13-5(8)9)2-10-12-4(6)7;;;;/h2H,1H3,(H4,6,7,12)(H4,8,9,13);2*1H;2*1H2/b10-2+,11-3+;;;;
InChIKey of Guanidine, 1,1'-((methylethanediylidene)dinitrilo)bis-, dihydrochloride, dihydrate (CAS NO.31959-87-2) : WTJBHEZHUNHLJR-RRFWXCNOSA-N
Toxicity Data With Reference
| 1. | skn-rbt 5 mg/24H rns | TXCYAC Toxicology. 14 (1979),117. | ||
| 2. | skn-rbt 1%/24H MLD | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) No. PB-269-596 . | ||
| 3. | orl-rat TDLo:3900 mg/kg/1Y-I:NEO,REP | JNCIAM Journal of the National Cancer Institute. 41 (1968),985. |
Safety Profile
A skin irritant. Experimental reproductive effects. Questionable carcinogen with experimental neoplastigenic data. When heated to decomposition it emits very toxic fumes of HCl and NOx.
Specification
Guanidine, 1,1'-((methylethanediylidene)dinitrilo)bis-, dihydrochloride, dihydrate (CAS NO.31959-87-2) is also called 1,1'-(Methylethanedilidenedinitrilo)biguanidine dihydrochloride dihydrate ; NSC 32946 ; Hydrazinecarboximidamide, 2,2'-(1-methyl-1.2-ethanediylidene)bis-, dihydrochloride, dihydrate .