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| CAS No.: | 58994-96-0 |
|---|---|
| Name: | Ranimustine |
| Molecular Structure: | |
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|
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| Formula: | C10H18ClN3O7 |
| Molecular Weight: | 327.722 |
| Synonyms: | Cymerin;Cymerine;MCNU;NSC 270516;Ranimustine; |
| Density: | 1.69 g/cm3 |
| Melting Point: | 111-112° |
| Hazard Symbols: |
 T
|
| Risk Codes: | R25; R41; R43 |
| PSA: | 140.92000 |
| LogP: | -1.23690 |
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- Total:30 Page 1 of 1 1
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Specification
The Ranimustine with the CAS number 58994-96-0 is also called Cymerine. The IUPAC name is 1-(2-chloroethyl)-1-nitroso-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea. Its molecular formula is C10H18ClN3O7. This chemical belongs to the following classification codes: (1)Antineoplastic agents; (2)Drug / Therapeutic Agent; (3)Mutation data; (4)Reproductive Effect.
The properties of the Ranimustine are: (1)ACD/LogP: 0.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): 0.58; (5)ACD/BCF (pH 5.5): 1.62; (6)ACD/BCF (pH 7.4): 1.62; (7)ACD/KOC (pH 5.5): 49.26; (8)ACD/KOC (pH 7.4): 49.18; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 99.13 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 67.59 cm3; (15)Molar Volume: 193.2 cm3; (16)Polarizability: 26.79×10-24cm3; (17)Surface Tension: 64.3 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: ClCCN(N=O)C(=O)NC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O
(2)InChI: InChI=1/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6-,7+,8-,9+/m1/s1
(3)InChIKey: AHHFEZNOXOZZQA-ZEBDFXRSBU
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 39mg/kg (39mg/kg) | Drugs in Japan Vol. -, Pg. 1238, 1990. | |
| mouse | LD50 | intravenous | 41200ug/kg (41.2mg/kg) | GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BLOOD: CHANGES IN SPLEEN | Yakkyoku. Pharmacy. Vol. 38, Pg. 1513, 1987. |
| mouse | LD50 | oral | 45700ug/kg (45.7mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 18, Pg. 474, 1987. | |
| rat | LD50 | intraperitoneal | 37mg/kg (37mg/kg) | Drugs in Japan Vol. -, Pg. 1238, 1990. | |
| rat | LD50 | intravenous | 31800ug/kg (31.8mg/kg) | GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BLOOD: CHANGES IN SPLEEN | Yakkyoku. Pharmacy. Vol. 38, Pg. 1513, 1987. |
| rat | LD50 | oral | 46400ug/kg (46.4mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 18, Pg. 474, 1987. |