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59198-70-8

Basic Information
CAS No.: 59198-70-8
Name: Diflucortolone valerate
Molecular Structure:
Molecular Structure of 59198-70-8 (Diflucortolone valerate)
Formula: C27H36F2O5
Molecular Weight: 478.577
Synonyms: Diflucortolone21-valerate;6a,9-Difluoro-11b,21-dihydroxy-16a-methylpregna-1,4-diene-3,20-dione 21-valerate;Neriforte;Nerisona;Nerisone;Temetex;Texmeten;Travazol;
EINECS: 261-655-8
Density: 1.225 g/cm3
Melting Point: 220 °C
Boiling Point: 578.5 °C at 760 mmHg
Flash Point: 303.7 °C
PSA: 80.67000
LogP: 4.46990
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    Guangdong Juda Chemical Industrial Co.,Limited is a company specializing in APIs,pharmaceutical intermediates, electronic chemicals, plant extracts,fine chemicals and cosmetics raw

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    Address:Guangzhou chemical city Tianhe District Guangzhou Guangdong China

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Specification

The Diflucortolone valerate with cas registry number of 59198-70-8 is also known as DFV; Diflucortolonvalerianat [German]; Difluocortolone valerianate; Nerisona; Nerisone; Temetex; Texmeten; UNII-1A63Z067C8. Its IUPAC name is named as [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate. It belongs to classification codes of Anti-Inflammatory Agents; Drug / Therapeutic Agent; Hormone; Reproductive Effect. Its EINECS registry number 261-655-8.

Physical properties about this chemical are: (1)ACD/LogP: 4.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.65; (4)ACD/LogD (pH 7.4): 4.65; (5)ACD/BCF (pH 5.5): 2015.95; (6)ACD/BCF (pH 7.4): 2015.95; (7)ACD/KOC (pH 5.5): 8071.31; (8)ACD/KOC (pH 7.4): 8071.28; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 80.67 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 122.24 cm3; (15)Molar Volume: 390.8 cm3; (16)Polarizability: 48.46 ×10-24cm3; (17)Surface Tension: 45.1 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 303.7 °C; (20)Enthalpy of Vaporization: 99.42 kJ/mol; (21)Boiling Point: 578.5 °C at 760 mmHg; (22)Vapour Pressure: 8.58E-16 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
Poison by subcutaneous route. Moderately toxic by ingestion and intraperitoneal routes. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of F-.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1
(2)Smiles: C[C@@]12[C@@]3(F)[C@@H](O)C[C@]4(C)[C@@H](C(=O)COC(=O)CCCC)[C@H](C)C[C@@H]4[C@@H]3C[C@@H](F)C1=CC(=O)C=C2

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral 1gm/kg (1000mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1476, 1976.
mouse LD50 intraperitoneal 432mg/kg (432mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1476, 1976.
mouse LD50 oral 4750mg/kg (4750mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 11, Pg. 811, 1980.
mouse LD50 subcutaneous 140mg/kg (140mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 11, Pg. 811, 1980.
rabbit LD50 subcutaneous 26300ug/kg (26.3mg/kg)   Drugs in Japan Vol. -, Pg. 554, 1995.
rat LD50 intraperitoneal 19500ug/kg (19.5mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 165, 1977.
rat LD50 oral 3100mg/kg (3100mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1476, 1976.
rat LD50 subcutaneous 13mg/kg (13mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1476, 1976.