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CAS No.: | 13609-67-1 |
---|---|
Name: | Hydrocortisone-17-butyrate |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C25H36O6 |
Molecular Weight: | 432.557 |
Synonyms: | Hydrocortisone butyrate [USAN:BAN:JAN];11β,17,21-trihydroxypregn-4-ene-3,20-dione 17-butyrate;Hydrocortisone butyrate (JP14/USP);Hydrocortisone-17alpha-butyrate;11-beta,17-alpha,21-Trihydroxy-4-pregnene-3,20-dione 17-alpha-butyrate;Bucort;Hydrocortisone 17-butyrate;Hydrocortisone butyrate;Pregn-4-ene-3,20-dione, 11,21-dihydroxy-17-(1-oxobutoxy)-, (11-beta)-; |
EINECS: | 237-093-4 |
Density: | 1.23 g/cm3 |
Melting Point: | 210.0 to 214.0 °C |
Boiling Point: | 585.6 °C at 760 mmHg |
Flash Point: | 194 °C |
PSA: | 100.90000 |
LogP: | 3.13260 |
Hydrocortisone 17α,21-ethyl orthobutanoate
hydrocortisone 17α-butyrate
Conditions | Yield |
---|---|
aluminium silicate In methanol; water for 1h; Heating; | 78% |
HYDROCORTISONE
1,1,1-trimethoxybutane
A
hydrocortisone 17α-butyrate
B
21-oxobutoxy-11β,17α-dihydroxypregn-4-ene-3,20-dione
Conditions | Yield |
---|---|
With hydrogenchloride; toluene-4-sulfonic acid 1) acetonitrile, 13 min, 2) acetonitrile, 14 min; Yield given. Multistep reaction. Yields of byproduct given; |
HYDROCORTISONE
hydrocortisone 17α-butyrate
Conditions | Yield |
---|---|
In methanol; aqueous oxalic acid |
hydrocortisone 17α-butyrate
Conditions | Yield |
---|---|
With air; copper diacetate In ethanol for 5h; | 100% |
copper diacetate In methanol | |
copper diacetate In methanol |
propylsulfanyl-acetyl chloride
hydrocortisone 17α-butyrate
17α-Butanoyloxy-11β-hydroxy-21-(propylthio)acetoxy-4-pregnene-3,20-dione
Conditions | Yield |
---|---|
With pyridine In chloroform ice-cooling; | 78% |
2-(ethylthio)acetyl chloride
hydrocortisone 17α-butyrate
17α-Butanoyloxy-21-(ethylthio)acetoxy-11β-hydroxy-4-pregnene-3,20-dione
Conditions | Yield |
---|---|
With pyridine In chloroform ice-cooling; | 49% |
hydrocortisone 17α-butyrate
(aminooxy)acetic acid hemihydrochloride
Conditions | Yield |
---|---|
With sodium acetate In 1,4-dioxane; methanol; water | A 48% B 25% |
(methylthio)acetyl chloride
hydrocortisone 17α-butyrate
17α-Butanoyloxy-11β-hydroxy-21-(methylthio)acetoxy-4-pregnene-3,20-dione
Conditions | Yield |
---|---|
With pyridine In chloroform for 0.666667h; | 33% |
hydrocortisone 17α-butyrate
dimethyl sulfoxide
17α-Butanoyloxy-11β-hydroxy-21-(methylthio)methoxy-4-pregnene-3,20-dione
Conditions | Yield |
---|---|
With acetic anhydride; acetic acid In acetonitrile Heating; | 18% |
hydrocortisone 17α-butyrate
21-oxobutoxy-11β,17α-dihydroxypregn-4-ene-3,20-dione
Conditions | Yield |
---|---|
With propylene glycol at 60℃; Rate constant; | |
In ethanol at 60℃; for 72h; Yield given; |
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The Hydrocortisone-17-butyrate, with the CAS registry number 13609-67-1, is also known as Cortisol 17-butyrate. It belongs to the product category of Steroids. Its EINECS registry number is 237-093-4. This chemical's molecular formula is C25H36O6 and molecular weight is 432.54974. Its IUPAC name is called [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate. This chemical's classification codes are Dermatologic agents; Drug / Therapeutic Agent; Glucocorticoid; Hormone; Reproductive Effect.
Physical properties of Hydrocortisone-17-butyrate: (1)ACD/LogP: 2.81; (2)ACD/LogD (pH 5.5): 2.81; (3)ACD/LogD (pH 7.4): 2.81; (4)ACD/BCF (pH 5.5): 79.81; (5)ACD/BCF (pH 7.4): 79.81; (6)ACD/KOC (pH 5.5): 800.03; (7)ACD/KOC (pH 7.4): 800.03; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 8; (11)Index of Refraction: 1.564; (12)Molar Refractivity: 114.41 cm3; (13)Molar Volume: 351.5 cm3; (14)Surface Tension: 52.9 dyne/cm; (15)Density: 1.23 g/cm3; (16)Flash Point: 194 °C; (17)Enthalpy of Vaporization: 100.42 kJ/mol; (18)Boiling Point: 585.6 °C at 760 mmHg; (19)Vapour Pressure: 3.76E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C2/[C@]([C@H]1[C@@H](O)C[C@@]3([C@@](OC(=O)CCC)(C(=O)CO)CC[C@H]3[C@@H]1CC2)C)(C)CC4
(2)InChI: InChI=1/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1
(3)InChIKey: BMCQMVFGOVHVNG-TUFAYURCBW
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 1550mg/kg (1550mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) KIDNEY, URETER, AND BLADDER: HEMATURIA SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 991, 1974. |
mouse | LD50 | oral | > 3gm/kg (3000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 991, 1974. | |
mouse | LD50 | subcutaneous | 2150mg/kg (2150mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Journal of Toxicological Sciences. Vol. 6(Suppl, |
rat | LD50 | intraperitoneal | > 3gm/kg (3000mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" KIDNEY, URETER, AND BLADDER: HEMATURIA | Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 991, 1974. |
rat | LD50 | oral | > 3gm/kg (3000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 991, 1974. | |
rat | LD50 | subcutaneous | > 3gm/kg (3000mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" KIDNEY, URETER, AND BLADDER: HEMATURIA | Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 991, 1974. |