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| CAS No.: | 23256-30-6 |
|---|---|
| Name: | nifurtimox |
| Molecular Structure: | |
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| Formula: | C10H13 N3 O5 S |
| Molecular Weight: | 287.296 |
| Synonyms: | Thiomorpholine,3-methyl-4-[(5-nitrofurfurylidene)amino]-, 1,1-dioxide (7CI,8CI); (?à)-Nifurtimox;3-Methyl-4-(5-nitrofurfurylideneamino)tetrahydro-1,4-thiazine-1,1-dioxide;4-(5-Nitrofurfurylideneamino)-3-methylthiomorpholine 1,1-dioxide; BAY 2502;Bayer 2502; Lampit; Nifurtimox;Tetrahydro-3-methyl-4-[(5-nitrofurfurylidene)amino]-4H-1,4-thiazine 1,1-dioxide |
| Density: | 1.56g/cm3 |
| Melting Point: | 177-183°C |
| Boiling Point: | 550.3°Cat760mmHg |
| Flash Point: | 286.6°C |
| Solubility: | 33g/L(temperature not stated) |
| Safety: | Moderately toxic by ingestion. Experimental reproductive effects. Questionable carcinogen with experimental tumorigenic and teratogenic data. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS. |
| PSA: | 117.08000 |
| LogP: | 2.18250 |
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Chemistry
Molecule structure of 4-((5-Nitrofurfurylidene)amino)-3-methylthiomorpholine-1,1-dioxide (CAS NO.23256-30-6) :
IUPAC Name: N-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitrofuran-2-yl)methanimine
Molecular Weight: 287.29232 g/mol
Molecular Formula: C10H13N3O5S
Density: 1.56 g/cm3
Melting Point: 181 deg C
Boiling Point: 550.3 °C at 760 mmHg
Flash Point: 286.6 °C
Molar Volume: 183.4 cm3
Polarizability: 26.62*10-24 cm3
Surface Tension: 66 dyne/cm
Enthalpy of Vaporization: 83.03 kJ/mol
Vapour Pressure: 3.7E-12 mmHg at 25 °C
log P (octanol-water): -0.340
Atmospheric OH Rate Constant: 6.49E-11 cm3/molecule-sec
XLogP3-AA: 1.3
H-Bond Acceptor: 7
Rotatable Bond Count: 2
Exact Mass: 287.057591
MonoIsotopic Mass: 287.057591
Topological Polar Surface Area: 106
Heavy Atom Count: 19
Complexity: 467
Canonical SMILES: CC1CS(=O)(=O)CCN1N=CC2=CC=C(O2)[N+](=O)[O-]
Isomeric SMILES: CC1CS(=O)(=O)CCN1/N=C/C2=CC=C(O2)[N+](=O)[O-]
InChI: InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+
InChIKey: ARFHIAQFJWUCFH-IZZDOVSWSA-N
EINECS of 4-((5-Nitrofurfurylidene)amino)-3-methylthiomorpholine-1,1-dioxide (CAS NO.23256-30-6) : 245-531-0
Toxicity Data With Reference
| 1. | mmo-esc 50 mg/L | MUREAV Mutation Research. 77 (1980),241. | ||
| 2. | dnr-esc 500 mg/L | FOMIAZ Folia Microbiologica (Prague). (Academia, Vodickova 40, CS-112 29 Prague 1, 25 (1980),388. | ||
| 3. | dnd-omi 100 µmol/L | BCPCA6 Biochemical Pharmacology. 34 (1984),1457. | ||
| 4. | mnt-mus-orl 600 mg/kg | TOLED5 Toxicology Letters. 25 (1985),259. | ||
| 5. | orl-rat LD50:4050 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 22 (1972),1590. | ||
| 6. | orl-mus LD50:2291 mg/kg | TRSTAZ Transactions of the Royal Society of Tropical Medicine and Hygiene. 74 (1980),43. | ||
| 7. | orl-rbt LD50:2 g/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 22 (1972),1590. |
Safety Profile
Moderately toxic by ingestion. Experimental reproductive effects. Questionable carcinogen with experimental tumorigenic and teratogenic data. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS.
Specification
4-((5-Nitrofurfurylidene)amino)-3-methylthiomorpholine-1,1-dioxide (CAS NO.23256-30-6) is also called 1-((5-Nitrofurfurylidene)amino)-2-methyltetrahydro-1,4-thiazine-4,4-dioxide ; 3-Methyl-4-(5'-nitrofurylidene-amino)-tetrahydro-4H-1,4-thiazine-1,1-dioxide ; BAY 2502 ; Bayer 2502 ; CCRIS 2201 ; Lampit ; Nifurtimox ; Nifurtimoxum [INN-Latin] ; Tetrahydro-3-methyl-4-((5-nitrofurfurylidene)amino)-2H-1,4-thiazine 1,1-dioxide .