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| CAS No.: | 435-97-2 |
|---|---|
| Name: | Phenprocoumon |
| Molecular Structure: | |
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| Formula: | C18H16O3 |
| Molecular Weight: | 280.323 |
| Synonyms: | Coumarin,3-(a-ethylbenzyl)-4-hydroxy- (8CI);2-Hydroxy-3-(1-phenylpropyl)-4H-chromen-4-one;3-(1-Phenylpropyl)-4-hydroxycoumarin;3-(a-Ethylbenzyl)-4-hydroxycoumarin;3-(a-Phenylpropyl)-4-hydroxycoumarin;2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-phenylpropyl)-;DL-3-(a-Ethylbenzyl)-4-hydroxycoumarin;Falithrom;Fencumar;Liquamar;Marcoumar;Marcumar;Phenprocoumarol;Phenprocoumarole;Ro 1-4849; |
| EINECS: | 207-108-9 |
| Density: | 1.262 g/cm3 |
| Melting Point: | 179.5 °C |
| Boiling Point: | 463.237 °C at 760 mmHg |
| Flash Point: | 195.74 °C |
| Solubility: | 12.9 mg/L in water at 25 °C |
| PSA: | 50.44000 |
| LogP: | 4.04050 |
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Specification
The Phenprocoumon, with the CAS registry number 435-97-2, is also known as 2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-phenylpropyl)-. Its EINECS number is 207-108-9. This chemical's molecular formula is C18H16O3 and molecular weight is 280.32. What's more, its systematic name is 4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one. Its classification codes are: (1)Anticoagulant; (2)Anticoagulants; (3)Hematologic Agents. It is an anticoagulant drug, a derivative of coumarin.
Physical properties of Phenprocoumon are: (1)ACD/LogP: 4.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 228; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 858; (8)ACD/KOC (pH 7.4): 15; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 79.784 cm3; (15)Molar Volume: 222.132 cm3; (16)Polarizability: 31.629×10-24cm3; (17)Surface Tension: 55.836 dyne/cm; (18)Density: 1.262 g/cm3; (19)Flash Point: 195.74 °C; (20)Enthalpy of Vaporization: 76.328 kJ/mol; (21)Boiling Point: 463.237 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: OC=1c3ccccc3OC(=O)C=1C(CC)c2ccccc2
(2)Std. InChI: InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
(3)Std. InChIKey: DQDAYGNAKTZFIW-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 32mg/kg (32mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 222, Pg. 107, 1954. | |
| mouse | LD50 | oral | 190mg/kg (190mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 222, Pg. 107, 1954. | |
| rabbit | LD50 | intravenous | 62mg/kg (62mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 222, Pg. 107, 1954. | |
| rabbit | LD50 | oral | 1gm/kg (1000mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 222, Pg. 107, 1954. | |
| rat | LD50 | oral | 200mg/kg (200mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 222, Pg. 107, 1954. |