기본 정보
- CAS
564-25-0- 표준 SMILES
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21- InChIKey
SGKRLCUYIXIAHR-AKNGSSGZSA-N- 분자식
- C22H24N2O8
- 평균 분자량
- 444.4 g/mol
- 단동위원소 질량
- 444.15326573
개요
Doxycycline (internal use) can cause developmental toxicity according to state or federal government labeling requirements.
이름 및 식별자
- 우선 이름
- 4-(Dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid
- IUPAC
- (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
- 현지명
- 독시싸이클린
- 영어명
- Doxycycline
- 분자식
- C22H24N2O8
- 분자량
- 444.43
이름 및 동의어
DTXSID809922124-(Dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid7164-70-7RefChem:1070088DTXCID301419281doxycycline564-25-0VibramycinDoxytetracyclineDoxycycline (anhydrous)DoxycyclinumMonodox
이름 더 보기
독시싸이클린doxycylineDoxycyclin hyclateDoxycyclinDOXYCYCLINE HYDRATE(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamidedoryxliviatin
DoxiciclinaDoxycycline anhydrous6alpha-Deoxy-5-oxytetracyclineDoxycycline hyclate5-Hydroxy-alpha-6-deoxytetracyclineVibramycineDoxychelAnhydrous doxycycline
데이터베이스 식별자
- CAS
564-25-0、7164-70-7- PubChem CID
- 54671203
- DTXSID
DTXSID80992212- ChEMBL
CHEMBL436921- ChEBI
CHEBI:50845- UNII
- 334895S862
- EC Number
- 657-194-0
- Nikkaji
- J6.511K
물성
구조 계산 물성
- XLogP
- -0.7
- 극성 표면적
- 182 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 956
실험 및 물리화학적 성질
Drugs
Pharmaceuticals -> Antibiotics (Tetracyclines)
Pharmaceuticals -> Used in Switzerland
Pharmaceuticals -> Listed in ZINC15
Animal Drugs
Pharmaceuticals -> UK Veterinary Medicines Directorate List
Pharmaceuticals -> Animal Drugs -> Approved in Taiwan
Collision Cross Section
203.53 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
197.4 Ų [M+H]+ [CCS Type: TW]
196.8 Ų [M+H]+ [CCS Type: TW; Method: calibrated with Waters Major Mix]
199.24 Ų [M-H]-
물리화학적 성질
- 녹는점
- 206 · 206-209°C (dec.)
- 끓는 점
- 554.44 °C · 554.44°C (rough estimate)
- 밀도
- 1.3809 · 1.3809 (rough estimate)
- 굴절률
- 1.65 · 1.6500 (estimate)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 용해도
- 125 mg/mL · DMSO : 125 mg/mL (281.26 mM; Need ultrasonic)
- 산도 계수 (pKa)
- 3.5 · pKa 3.5 (Uncertain);7.7 (Uncertain);9.5 (Uncertain)
- 물리적 상태
- Solid
- 색상
- Light yellow to brown
- 수용성
- 0.63 g/L · 0.63g/L(25℃)
- BCS Class
- 3 · 3,1
- InChIKey
- JBIWCJUYHHGXTC-AKNGSSGZSA-N
- SMILES
- C1(=O)[C@]2(O)[C@@]([H])([C@@H](O)[C@@]3([H])C(=C2O)C(=O)C2=C(C=CC=C2O)[C@@H]3C)[C@H](N(C)C)C(O)=C1C(N)=O
- EPA
- Doxycycline (564-25-0)
화학적 성질
Yellow Solid
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationHazard Traits - Developmental Toxicity
Other Safety Information
IMAP assessments - 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, [4S-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,6.alpha.,12a.alpha.)]-, compd. with ethanol (2:1), monohydrate: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- 기존화학 물질
- KE-11170
- 유해 물질 데이터
- 564-25-0(Hazardous Substances Data)
화학 및 산업
약리 정보
ATC CodeJ01AA02
용도 및 제조
Use ClassificationPharmaceuticals -> Animal Drugs -> Approved in Taiwan
응용 분야
용도Doxycycline is a semi-synthetic tetracycline prepared by hydrogenolysis of oxytetracycline to remove the 6-hydroxy group. Although the synthesis was reported in 1958, it was not released for use until 1967. Doxycycline, together with minocycline, is regarded as a ‘third generation’ tetracycline largely replacing the analogues and pro-drugs produced in the early 1960s for mainstream antibiotic applications. Like all tetracyclines, doxycycline shows broad spectrum antibacterial and antiprotozoan activity and acts by binding to the 30S and 50S ribosomal subunits, blocking protein synthesis. Doxycycline has been extensively cited in the literature with over 10,000 references.
상·하류 제품 정보
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공급사100 곳
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추가 설명
정의ChEBI: Tetracycline in which the 5beta-hydrogen is replaced by a hydroxy group, while the 6alpha-hydroxy group is replaced by hydrogen. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis a d treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis.
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