Budesonide

Iupac Name：(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

CAS No.: 51333-22-3

Molecular Weight：430.53400

Modify Date.: 2022-11-07 12:24

Introduction: A non-halogenated glucocorticoid related to triamcinolone hexacetonide. Used as an antiinflammatory agent View more+

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1. Names and Identifiers

1.1 Name: Budesonide
1.2 Synonyms: (11-beta,16-alpha)-16,17-(butylidenebis(oxy))-11,21-dihydroxypregna-1,4-dien (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-6b-Glycoloyl-5-hydroxy-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one 1,4-PREGNADIEN-(R, S)-11-BETA, 16-ALPHA, 17,21-TETROL-3,20-DIONE CYCLIC 16,17 ACETAL 16,17-Butylidenebis(oxy)-11,21-dihydroxypregna-1,4-diene-3,20-dione 16-alpha)-et 2H-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-5-hydroxy-6b-(2-hydroxyacetyl)-4a,6a-dimethyl-8-propyl-, (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)- 2H-naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-8-propyl-, (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)- BIDIEN Budeson Budesonide,(11Β,16α)-16,17-[Butylidenebis(oxy)]-11,21-dihydroxypregna-1,4-diene-3,20-dione CORTIVENT EINECS 257-139-7 ENTOCORT ENTOCORT CR MFCD00083259 Micronyl PREFERID PULMICORT Respules Rhinocort S-1320 Spirocort

1.3 CAS No.: 51333-22-3

1.4 CID: 5281004

1.5 EINECS(EC#): 257-139-7

1.6 Molecular Formula: C25H34O6 (isomer)

1.7 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

1.8 InChkey: VOVIALXJUBGFJZ-KWVAZRHASA-N

1.9 Canonical Smiles: CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C

1.10 Isomers Smiles: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C

2. Properties

2.1 Density: 1.27 g/cm3

2.1 Melting point: 221-232ºC (dec.)

2.1 Boiling point: 599.7ºC at 760mmHg

2.1 Refractive index: 1.592

2.1 Flash Point: 201.8ºC

2.1 Precise Quality: 430.23600

2.1 PSA: 93.06000

2.1 logP: 2.71680

2.1 Solubility: 21.53mg/L(temperature not stated)

2.2 Appearance: white solid

2.3 Chemical Properties: White Solid

2.4 pKa: 12.87±0.10(Predicted)

2.5 Water Solubility: Insoluble

2.6 Stability: Stable at normal temperatures and pressures.

2.7 StorageTemp: Store at RT

3. Use and Manufacturing

3.1 Definition: ChEBI: A glucocorticoid steroid having a highly oxygenated pregna-1,4-diene structure. It is used mainly in the treatment of asthma and non-infectious rhinitis and for treatment and prevention of nasal polyposis.

3.2 Usage: A non-halogenated glucocorticoid related to triamcinolone hexacetonide. Used as an antiinflammatory agent

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: R40

4.1 Safety Statements: S22-S36

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

4.1 RTECS: TU3723000

4.1 Safety: Hazard Codes:?Xn
Risk Statements: 40-36/37/38-20/21/22?
R40: Limited evidence of a carcinogenic effect.?
R36/37/38: Irritating to eyes, respiratory system and skin.?
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 22-36-26?
S22: Do not breathe dust.?
S36: Wear suitable protective clothing.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
RTECS: TU3723000
Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes.

4.2 Specification: ?Budesonide (CAS NO.51333-22-3) is also named as (11-beta,16-alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione ; (RS)-11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with butyraldehyde ; 16-alpha,17-alpha-Butylidenedioxy-11-beta,21-dihydroxy-1,4-pregnadiene-3,20-dione ; Bidien ; Budecort Inhaler ; Budeson ; Budesonide ; CCRIS 5230 ; Cortivent ;?Entocort ; Entocort EC ; Micronyl ; Preferid ; Pulmicort ; Pulmicort Flexhaler ; Pulmicort Respules ; Respules ; Rhinocort .?Budesonide (CAS NO.51333-22-3) is white solid. It?is toxic. So the storage environment should be ventilate, low-temperature and dry.

4.3 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	subcutaneous	173mg/kg (173mg/kg)	GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BLOOD: CHANGES IN SPLEEN	Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 4377, 1985.
man	TCLo	inhalation	34ug/kg (0.034mg/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: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	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)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BLOOD: CHANGES IN SPLEEN	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)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BLOOD: CHANGES IN SPLEEN	Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 4377, 1985.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 4

Skin sensitization, Category 1

Acute toxicity - Inhalation, Category 4

Respiratory sensitization, Category 1

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H312 Harmful in contact with skin H317 May cause an allergic skin reaction H332 Harmful if inhaled H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled H361 Suspected of damaging fertility or the unborn child
Precautionary statement(s)
Prevention	P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P271 Use only outdoors or in a well-ventilated area. P284 [In case of inadequate ventilation] wear respiratory protection. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/... P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

7. Computational chemical data

Molecular Weight: 430.53400g/mol
Molecular Formula: C₂₅H₃₄O₆
Compound Is Canonicalized: True
XLogP3-AA: 2.5
Exact Mass: 430.23553880
Monoisotopic Mass: 430.23553880
Complexity: 862
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 93.1
Heavy Atom Count: 31
Defined Atom Stereocenter Count: 8
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGgAACAAAD1SwgAMCCAAABgCIAqBSAAIAAAAgAAAICAFAAEgREBYAAQQiQAAFoAAOAYPI7PzPgAAAAAAAAADAAAYAADAAAYAADCAAAA==

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