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CAS No.: | 51333-22-3 |
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Name: | Budesonide |
Molecular Structure: | |
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Formula: | C25H34O6 |
Molecular Weight: | 430.59 |
Synonyms: | Budeson;Respules;16-alpha,17-alpha-Butylidenedioxy-11-beta,21-dihydroxy-1,4-pregnadiene-3,20-dione;Entocort;Pregna-1,4-diene-3,20-dione,16,17- [butylidenebis(oxy)]-11,21-dihydroxy-,(11a,- 16R)-;Rhinocort;Budesonide (11beta,16alpha);Micronyl;Preferid;(RS)-11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with butyraldehyde;(11-beta,16-alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione;Cortivent;Prestwick_840;Rhinocort alpha; |
EINECS: | 257-139-7 |
Density: | 1.27 g/cm3 |
Melting Point: | 221-232 °C (dec.) |
Boiling Point: | 599.7 °C at 760 mmHg |
Flash Point: | 201.8 °C |
Solubility: | 21.53mg/L(temperature not stated) |
Appearance: | white solid |
Hazard Symbols: |
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Risk Codes: | 20/21/22-36/37/38-40 |
Safety: | 22-26-36 |
PSA: | 93.06000 |
LogP: | 2.71680 |
1. Introduction of Budesonide
Budesonide is one kind of white crystalline powder or white solid. It is toxic. So the storage environment should be ventilate, low-temperature and dry. The Systematic (IUPAC) name of it is 16,17-(butylidenebis(oxy))-11,21-dihydroxy-, (11-β,16-α)-pregna-1,4-diene-3,20-dione. It belongs to Intermediates & Fine Chemicals;Pharmaceuticals;Steroids;Steroid and Hormone.
The Classification Code of it is Adrenal Cortex Hormones; Anti-Asthmatic Agents; Anti-Inflammatory Agents; Anti-inflammatory; Autonomic Agents; Bronchodilator agents; Drug / Therapeutic Agent; Glucocorticoids; Hormone; Hormones; Hormones, Hormone Substitutes, and Hormone Antagonists; Human Data; Peripheral Nervous System Agents; Reproductive Effect; Respiratory System Agents.
2. Properties of Budesonide
Physical properties about Budesonide are:
(1)Melting Point: 221-232°C (dec.); (2)Index of Refraction: 1.592; (3)Molar Refractivity: 113.86 cm3; (4)Molar Volume: 336.4 cm3; (5)Surface Tension: 55.2 dyne/cm; (6)Density: 1.27 g/cm3; (7)Flash Point: 201.8 °C; (8)Enthalpy of Vaporization: 102.44 kJ/mol; (9)Boiling Point: 599.7 °C at 760 mmHg; (10)Vapour Pressure: 6.94E-17 mmHg at 25 °C; (11)XLogP3-AA: 2.5; (12)H-Bond Donor: 2; (13)H-Bond Acceptor: 6; (14)Rotatable Bond Count: 4; (15)Tautomer Count: 9; (16)Exact Mass: 430.235539; (17)MonoIsotopic Mass: 430.235539; (18)Topological Polar Surface Area: 93.1; (19)Heavy Atom Count: 31.
3. Structure Descriptors of Budesonide
(1)Canonical SMILES: CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C
(2)InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
(3)Smiles: C1(C=C[C@@]2([C@H]3[C@H](C[C@@]4([C@@]5([C@H](C[C@@H]4[C@@H]3CCC2=C1)O[C@@H](CCC)O5)C(CO)=O)C)O)C)=O
(4)InChI: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20-,21?,22+,23-,24-,25+/m0/s1
4. Toxicity of Budesonide
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
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dog | LD50 | subcutaneous | 173mg/kg (173mg/kg) | GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH BLOOD: CHANGES IN SPLEEN GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 4377, 1985. |
man | TCLo | inhalation | 34ug/kg (.034mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE" | Australian and New Zealand Journal of Medicine. Vol. 22, Pg. 511, 1992. |
mouse | LD50 | intraperitoneal | 179mg/kg (179mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 4377, 1985. |
mouse | LD50 | intravenous | 124mg/kg (124mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 4377, 1985. |
mouse | LD50 | oral | 4750mg/kg (4750mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 4377, 1985. |
mouse | LD50 | subcutaneous | 53600ug/kg (53.6mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 4377, 1985. |
rat | LD50 | intraperitoneal | 138mg/kg (138mg/kg) | BLOOD: CHANGES IN SPLEEN BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 4377, 1985. |
rat | LD50 | intravenous | 98900ug/kg (98.9mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 4377, 1985. |
rat | LD50 | oral | > 3200mg/kg (3200mg/kg) | Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 4377, 1985. | |
rat | LD50 | subcutaneous | 58400ug/kg (58.4mg/kg) | BLOOD: CHANGES IN SPLEEN BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 4377, 19 |
Physical Property | Value | Units | Temp (deg C) | Source |
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Melting Point | 226 dec | deg C | EXP | |
log P (octanol-water) | 2.180 | (none) | EST | |
Atmospheric OH Rate Constant | 1.28E-10 | cm3/molecule-sec | 25 | EST |