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CAS No.: | 26016-98-8 |
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Name: | Phosphomycin calcium salt |
Molecular Structure: | |
Formula: | C3H5O4P.Ca |
Molecular Weight: | 176.12 |
Synonyms: | Phosphonicacid, (1,2-epoxypropyl)-, calcium salt (1:1), (1R,2S)-(-)- (8CI);Phosphonicacid, (3-methyloxiranyl)-, calcium salt (1:1), (2R-cis)-;Calcium hydrogen (2R-cis)-(3-methyloxiranyl)phosphonate;Calcium phosphonomycin;Fosfomycincalcium salt;Levo-phosphonomycincalcium salt;Calcium (2S,3R)-3-methyloxiran-2-ylphosphonate;Phosphonic acid,P-[(2R,3S)-3-methyl-2-oxiranyl]-, calcium salt (1:1);Fosfomycin calcium; |
EINECS: | 247-408-7 |
Boiling Point: | 342.7 °C at 760 mmHg |
Flash Point: | 161 °C |
Solubility: | Slightly soluble in water, in almost insoluble in methanol, insoluble in acetone, chloroform, ethyl ether and benzene |
Appearance: | White crystal powder, tasteless |
PSA: | 85.53000 |
LogP: | 0.78530 |
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The Phosphomycin calcium salt, with the CAS registry number 26016-98-8, is also known as Phosphonic acid,P-[(2R,3S)-3-methyl-2-oxiranyl]-, calcium salt (1:1). It belongs to the product categories of Drug bulk; Chiral. Its EINECS number is 247-408-7. This chemical's molecular formula is C3H5O4P.Ca and molecular weight is 176.12. What's more, its systematic name is Calcium [(2R,3S)-3-methyl-2-oxiranyl]phosphonate. Its classification codes are: (1)Drug / Therapeutic Agent; (2)Reproductive Effect. This chemical should be sealed and stored in a dry and ventilated place. Its storage temperature is 2-8°C. It is used in the treatment of diarrhea and typhoid disease.
Physical properties of Phosphomycin calcium salt are: (1)ACD/LogP: -2.977; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -6.31; (4)ACD/LogD (pH 7.4): -6.86; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 79.87 Å2; (13)Flash Point: 161 °C; (14)Enthalpy of Vaporization: 64.44 kJ/mol; (15)Boiling Point: 342.7 °C at 760 mmHg; (16)Vapour Pressure: 1.34E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].[O-]P([O-])(=O)[C@H]1O[C@H]1C
(2)Std. InChI: InChI=1S/C3H7O4P.Ca/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H2,4,5,6);/q;+2/p-2/t2-,3+;/m0./s1
(3)Std. InChIKey: YMZJBJPWTXJQMR-LJUKVTEVSA-L
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 994mg/kg (994mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 11, Pg. 811, 1980. | |
mouse | LD50 | oral | > 3500mg/kg (3500mg/kg) | Drugs in Japan Vol. 6, Pg. 786, 1982. | |
mouse | LD50 | subcutaneous | > 3500mg/kg (3500mg/kg) | Drugs in Japan Vol. 6, Pg. 786, 1982. | |
rat | LD50 | intraperitoneal | 1036mg/kg (1036mg/kg) | Drugs in Japan Vol. 6, Pg. 785, 1982. | |
rat | LD50 | oral | > 7gm/kg (7000mg/kg) | Drugs in Japan Vol. 6, Pg. 786, 1982. | |
rat | LD50 | subcutaneous | > 3500mg/kg (3500mg/kg) | Drugs in Japan Vol. 6, Pg. 786, 1982. |