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Home> Encyclopedia >   /  Respiratory System Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Hormones and synthetic substitutes  /  Organic Intermediate
Budesonide structure
Budesonide structure

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
Introduction: A non-halogenated glucocorticoid related to triamcinolone hexacetonide. Used as an antiinflammatory agent View more+
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
3.1 Density
1.27 g/cm3
3.1 Melting point
221-232ºC (dec.)
3.1 Boiling point
599.7ºC at 760mmHg
3.1 Refractive index
1.592
3.1 Flash Point
201.8ºC
3.1 Vapour pressure
8.81X10-15 mm Hg at 25 deg C (est)
3.1 Precise Quality
430.23600
3.1 PSA
93.06000
3.1 logP
2.71680
3.1 Solubility
21.53mg/L(temperature not stated)
3.2 Appearance
white solid
3.3 Chemical Properties
White Solid
3.4 pKa
12.87±0.10(Predicted)
3.5 Water Solubility
Insoluble
3.6 Stability
Stable at normal temperatures and pressures.
3.7 StorageTemp
Store at RT
3. Use and Manufacturing
4.1 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.
4.2 Usage
A non-halogenated glucocorticoid related to triamcinolone hexacetonide. Used as an antiinflammatory agent
4. Safety and Handling
5.1 Hazard Codes
Xn
5.1 Risk Statements
R40
5.1 Safety Statements
S22-S36
5.1 RIDADR
NONH for all modes of transport
5.1 WGK Germany
3
5.1 RTECS
TU3723000
5.1 Safety

Hazard Codes:?HarmfulXn
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.

5.2 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.

5.3 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.

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

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
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