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| CAS No.: | 75889-62-2 |
|---|---|
| Name: | 2-[4-(DIETHOXYPHOSPHORYLMETHYL)PHENYL]BENZOTHIAZOLE |
| Molecular Structure: | |
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| Formula: | C18H20 N O3 P S |
| Molecular Weight: | 361.401 |
| Synonyms: | Phosphonicacid, [[4-(2-benzothiazolyl)phenyl]methyl]-, diethyl ester (9CI); A 53986;Fostedil; KB 944 |
| Density: | 1.243g/cm3 |
| Melting Point: | 96.5°C |
| Boiling Point: | 512.1°C at 760 mmHg |
| Flash Point: | 263.5°C |
| Safety: | Poison by intravenous route. Moderately toxic by ingestion, subcutaneous, and intraperitoneal routes. Experimental reproductive effects. A calcium antagonist. When heated to decomposition it emits toxic fumes of POx, SOx, and NOx. See also ESTERS. |
| PSA: | 86.47000 |
| LogP: | 5.72940 |
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Chemistry
Molecule structure of Diethyl 4-(benzothiazol-2-yl)benzylphosphonate (CAS NO.75889-62-2):
IUPAC Name: 2-[4-(Diethoxyphosphorylmethyl)phenyl]-1,3-benzothiazole
Molecular Weight: 361.395061 g/mol
Molecular Formula: C18H20NO3PS
Density: 1.243 g/cm3
Boiling Point: 512.1 °C at 760 mmHg
Flash Point: 263.5 °C
Index of Refraction: 1.596
Molar Refractivity: 98.97 cm3
Molar Volume: 290.7 cm3
Polarizability: 39.23×10-24 cm3
Surface Tension: 48.9 dyne/cm
Enthalpy of Vaporization: 75.36 kJ/mol
Vapour Pressure: 4.29E-10 mmHg at 25 °C
XLogP3: 3.5
H-Bond Acceptor: 4
Rotatable Bond Count: 7
Exact Mass: 361.090151
MonoIsotopic Mass: 361.090151
Topological Polar Surface Area: 48.4
Heavy Atom Count: 24
Complexity: 432
Canonical SMILES: CCOP(=O)(CC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2)OCC
InChI: InChI=1S/C18H20NO3PS/c1-3-21-23(20,22-4-2)13-14-9-11-15(12-10-14)18-19-16-7-5-6-8-17(16)24-18/h5-12H,3-4,13H2,1-2H3
InChIKey: FVYRUSCZCWSFLT-UHFFFAOYSA-N
Classification Code of Diethyl 4-(benzothiazol-2-yl)benzylphosphonate (CAS NO.75889-62-2): Calcium channel blockers; Cardiovascular Agents; Drug / Therapeutic Agent; Membrane Transport; Modulators; Vasodilator [calcium channel blocker]
Toxicity Data With Reference
| 1. | orl-rat LD50:1555 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 32 (1982),1068. | ||
| 2. | ipr-rat LD50:479 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 32 (1982),1068. | ||
| 3. | scu-rat LD50:2216 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 32 (1982),1068. | ||
| 4. | orl-mus LD50:2807 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 32 (1982),1068. | ||
| 5. | ipr-mus LD50:777 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 32 (1982),1068. | ||
| 6. | ivn-dog LD50:76 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 32 (1982),1068. |
Safety Profile
Poison by intravenous route. Moderately toxic by ingestion, subcutaneous, and intraperitoneal routes. Experimental reproductive effects. A calcium antagonist. When heated to decomposition it emits toxic fumes of POx, SOx, and NOx. See also ESTERS.
Specification
Diethyl 4-(benzothiazol-2-yl)benzylphosphonate (CAS NO.75889-62-2) is also named as (p-(2-Benzothiazolyl)benzyl)phosphonic acid diethyl ester ; A 53986 ; A-53986 ; BRN 3626546 ; Diethyl ((4-(2-benzothiazolyl)phenyl)methyl)phosphonate ; Diethyl (p-2-benzothiazolylbenzyl)phosphonate ; Fostedil ; Fostedilum ; Fostedilum [Latin] ; KB-944 ; Phosphonic acid, ((4-(2-benzothiazolyl)phenyl)methyl)-, diethyl ester ; UNII-D41WS786UL .