기본 정보
- CAS
4419-39-0- 표준 SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO- InChIKey
NBMKJKDGKREAPL-DVTGEIKXSA-N- 분자식
- C22H29ClO5
- 평균 분자량
- 408.9 g/mol
- 단동위원소 질량
- 408.1703517
개요
Beclomethasone is a 17alpha-hydroxy steroid that is prednisolone in which the hydrogens at the 9alpha and 16beta positions are substituted by a chlorine and a methyl group, respectively. It has a role as an anti-inflammatory drug and an anti-asthmatic drug. It is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a glucocorticoid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a corticosteroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It is functionally related to a prednisolone. It derives from a hydride of a pregnane.
이름 및 식별자
- 우선 이름
- Beclomethasone
- IUPAC
- (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
- 영어명
- BECLOMETHASONE
- 분자식
- C22H29ClO5
- 분자량
- 408.92
이름 및 동의어
beclomethasoneBeclometasone4419-39-0BeclometasonaBeclometasonum9-Chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dioneBeclometasonDTXSID5040750KGZ1SLC28ZBMJ 5800(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-oneCHEBI:3001
이름 더 보기
BecLBecolventomethasoneChloro methimazoleBecloMethasone SolutionBeclomethasone - 98% minBeclomethasone - 95% minBECLOMETHASONE USP/EP/BP
DTXCID3020750(11beta,16beta)-9-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dioneAscocortonylBecodiskViarinJunik(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta(a)phenanthren-3-oneRefChem:54431
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 94.8 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 805
실험 및 물리화학적 성질
Human DrugsAntiasthmatic and medicines for chronic obstructive pulmonary disease
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section189.2 Ų [M+H]+ [CCS Type: TW]
물리화학적 성질
- 녹는점
- 217 · 217- 222°C (dec.)
- 끓는 점
- 600.2 · 600.2±55.0 °C(Predicted)
- 밀도
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 디옥산(약간 용해됨, 초음파 처리), DMSO(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 12.17 · 12.17±0.70(Predicted)
- 색상
- 흰색에서 옅은 베이지까지
- Merck
- 13 · 13,1020
- 안정성
- 흡습성
- InChIKey
- NBMKJKDGKREAPL-WOOYFSPWSA-N
- SMILES
- [H][C@]12C[C@@H](C)[C@@](O)(C(=O)CO)[C@]1(C)C[C@@H](O)[C@@]3(Cl)[C@]2([H])CCC4=CC(=O)C=C[C@@]34C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H317 (31.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P203, P260, P261, P272, P280, P302+P352, P318, P319, P321, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 32 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationREACH registered substance: Beclometasone (EC: 224-585-9)
Other Safety InformationIMAP assessments - Pregna-1,4-diene-3,20-dione, 9-chloro-11,17,21-trihydroxy-16-methyl-, (11.beta.,16.beta.)-: Human health tier I assessment
Hazard Classes and CategoriesSkin Sens. 1 (31.2%)
독성 정보
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
beclomethasone
DILI Negative
Topical,Respiratory (inhalation)
DOI:10.1016/j.drudis.2019.09.022
안전 데이터
- wgk
- 3
- HS 번호
- 29372900
- safety_code
- 24/25
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
ATC Code
A07EA07
R - Respiratory system
D - Dermatologicals
R - Respiratory system
A - Alimentary tract and metabolism
QD - Dermatologicals
FDA Pharmacological Classification
KGZ1SLC28Z
BECLOMETHASONE
Established Pharmacologic Class [EPC] - Corticosteroid
Mechanisms of Action [MoA] - Corticosteroid Hormone Receptor Agonists
Beclomethasone is a Corticosteroid. The mechanism of action of beclomethasone is as a Corticosteroid Hormone Receptor Agonist.
MeSH Pharmacological Classification
Substances that reduce or suppress INFLAMMATION.
A group of CORTICOSTEROIDS that affect carbohydrate metabolism (GLUCONEOGENESIS, liver glycogen deposition, elevation of BLOOD SUGAR), inhibit ADRENOCORTICOTROPIC HORMONE secretion, and possess pronounced anti-inflammatory activity. They also play a role in fat and protein metabolism, maintenance of arterial blood pressure, alteration of the connective tissue response to injury, reduction in the number of circulating lymphocytes, and functioning of the central nervous system.
Drugs that are used to treat asthma.
용도 및 제조
UsesUse (kg; approx.) in Germany (2009): >50
응용 분야
용도Glucocorticoid. Beclomethasone is used in chronic asthma and allergic rhinitis. Antiallergic, antiasthmatic (inhalant). Anti-inflammatory (topical).
상·하류 제품 정보
상류 원료
관련 반응
2건
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