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| CAS No.: | 576-68-1 |
|---|---|
| Name: | mannomustine |
| Molecular Structure: | |
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| Formula: | C10H22 Cl2 N2 O4 |
| Molecular Weight: | 305.202 |
| Synonyms: | Mannitol,1,6-bis[(2-chloroethyl)amino]-1,6-dideoxy-, D- (8CI);1,6-Bis(chloroethylaino)-1,6-bis-deoxy-D-mannitol; BCM; BCM (cytostatic);Mannitol mustard; Mannomustin; Mannomustine |
| Density: | 1.353g/cm3 |
| Melting Point: | 278°C (rough estimate) |
| Boiling Point: | 541.9°C at 760 mmHg |
| Flash Point: | 281.5°C |
| Safety: | Poison by intraperitoneal and intravenous routes. Human mutation data reported. An antineoplastic agent. When heated to decomposition it emits very toxic fumes of Cl− and NOx. |
| PSA: | 104.98000 |
| LogP: | -1.13140 |
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Chemistry
Empirical Formula of Mannomustine (CAS NO.576-68-1): C10H22Cl2N2O4
Molecular Weight: 305.1987 g/mol
EINECS: 209-404-3
Index of Refraction: 1.544
Density: 1.353 g/cm3
Flash Point: 281.5 °C
Enthalpy of Vaporization: 94.28 kJ/mol
Boiling Point: 541.9 °C at 760 mmHg
Vapour Pressure: 5.27E-14 mmHg at 25 °C
Structure of Mannomustine (CAS NO.576-68-1):
IUPAC Name: (2R,3R,4R,5R)-1,6-Bis(2-chloroethylamino)hexane-2,3,4,5-tetrol
Canonical SMILES: C(CCl)NCC(C(C(C(CNCCCl)O)O)O)O
Isomeric SMILES: C(CCl)NC[C@H]([C@H]([C@@H]([C@@H](CNCCCl)O)O)O)O
InChI: InChI=1S/C10H22Cl2N2O4/c11-1-3-13-5-7(15)9(17)10(18)8(16)6-14-4-2-12/h7-10,13-18H,1-6H2/t7-,8-,9-,10-/m1/s1
InChIKey: MQXVYODZCMMZEM-ZYUZMQFOSA-N
Toxicity Data With Reference
| 1. | dni-hmn:lym 100 µmol/L | AGACBH Agents and Actions, A Swiss Journal of Pharmacology. 4 (1974),117. | ||
| 2. | ipr-rat LD50:56 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 11 (1961),143. | ||
| 3. | ivn-rat LD50:56 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 20 (1970),1467. | ||
| 4. | ivn-mus LD50:90 mg/kg | ANYAA9 Annals of the New York Academy of Sciences. 68 (1958),879. | ||
| 5. | ivn-dog LD50:50 mg/kg | ANYAA9 Annals of the New York Academy of Sciences. 68 (1958),879. | ||
| 6. | ivn-rbt LD50:50 mg/kg | ANYAA9 Annals of the New York Academy of Sciences. 68 (1958),879. | ||
| 7. | ivn-gpg LDLo:20 mg/kg | ANYAA9 Annals of the New York Academy of Sciences. 68 (1958),879. |
Safety Profile
Poison by intraperitoneal and intravenous routes. Human mutation data reported. An antineoplastic agent. When heated to decomposition Mannomustine (CAS NO.576-68-1) emits very toxic fumes of Cl− and NOx.
Specification
Mannomustine , its cas register number is 576-68-1. It also can be called Mannitol nitrogen mustard ; and 1,6-Bis((2-chloroethyl)amino)-1,6-dideoxy-D-mannitol .