beta-Apo-oxytetracycline
기본 정보
- CAS
18751-99-0- 표준 SMILES
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@H]1[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@H]1O- InChIKey
DRKMHDAKULCOKQ-VPZFNDQJSA-N- 분자식
- C22H22N2O8
- 평균 분자량
- 442.4 g/mol
- 단동위원소 질량
- 442.13761566
이름 및 식별자
- 우선 이름
- beta-Apo-oxytetracycline
- IUPAC
- (3S,4S,5R)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
- 영어명
- β-Apo-oxytetracycline
- 분자식
- C22H22N2O8
- 분자량
- 442.42
이름 및 동의어
beta-apo-Oxytetracyclinebeta-Apooxytetracycline7HSY5812F9.beta.-ApooxytetracyclineUNII-7HSY5812F9.BETA.-APO-OXYTETRACYCLINEAPOOXYTETRACYCLINE, .BETA..BETA.-APO-5-OXYTETRACYCLINEOXYTETRACYCLINE HYDROCHLORIDE IMPURITY E [EP IMPURITY](3S,4S,5R)-4-((1R)-4,5-DIHYDROXY-9-METHYL-3-OXO-1,3-DIHYDRONAPHTHO(2,3-C)FURAN-1-YL)-3-(DIMETHYLAMINO)-2,5-DIHYDROXY-6-OXOCYCLOHEX-1-ENECARBOXAMIDE1-CYCLOHEXENE-1-CARBOXAMIDE, 4-((1R)-1,3-DIHYDRO-4,5-DIHYDROXY-9-METHYL-3-OXONAPHTHO(2,3-C)FURAN-1-YL)-3-(DIMETHYLAMINO)-2,5-DIHYDROXY-6-OXO-, (3S,4S,5R)-OXYTETRACYCLINE HYDROCHLORIDE IMPURITY E (EP IMPURITY)
이름 더 보기
β-Apooxytetracyclineb-Apo-oxytetracyclineβ-Apo-oxytetracyclineApooxytetracycline, beta-ALPHA-APO-OXYTETRACYCLINEOxytetracycline Impurity Eβ-Apo-oxytetracycline, >85%β-Apo-oxytetracycline (>80%)
RefChem:199804APOOXYTETRACYCLINE, BETABETA-APO-5-OXYTETRACYCLINE18751-99-0Oxytetracycline EP Impurity E1361013-49-1C22H22N2O8??-Apooxytetracycline
데이터베이스 식별자
- CAS
18751-99-0- PubChem CID
- 54694061
- DTXSID
DTXSID601315222- UNII
- 7HSY5812F9
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 171 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 857
실험 및 물리화학적 성질
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 녹는점
- 200 · 200-204 °C
- 끓는 점
- 742.4 · 742.4±60.0 °C(Predicted)
- 밀도
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- 저장 조건
- Refrigerator, Under Inert Atmosphere
- 용해도
- 알칼리성 용액 (약간 용해됨), 메탄올(약간 용해됨,가열, 초음파 처리)
- 산도 계수 (pKa)
- 1.62 · 1.62±0.58(Predicted)
- 물리적 상태
- 가루
- 색상
- 황갈색~갈색
- 안정성
- 알칼리성 용액에서는 안정하지 않음
- InChIKey
- DRKMHDAKULCOKQ-VUPCMTQJSA-N
- SMILES
- C1(C(N)=O)C(=O)[C@H](O)[C@@H](C2C3=C(C)C4C(=C(O)C=CC=4)C(O)=C3C(=O)O2)[C@@H](N(C)C)C=1O
- EPA
- 1 · 1-Cyclohexene-1-carboxamide, 4-(1,3-dihydro-4,5-dihydroxy-9-methyl-3-oxonaphtho[2,3-c]furan-1-yl)-3-(dimethylamino)-2,5-dihydroxy-6-oxo- (18751-99-0)
화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- HS 번호
- 29413020
- risk_code
- 63
- hazard_code
- Xn
- safety_code
- 45-36/37
화학 및 산업
응용 분야
개요β-Apooxytetracycline is a potential impurity found in commercial preparations of oxytetracycline. β-Apooxytetracycline is a degradation product formed from oxytetracycline via acid hydrolysis. It has a relative potency of 0.1 compared with oxytetracycline for inhibiting the growth of aerobic sludge bacteria, an MIC50 value of 32 mg/L for tetracycline-sensitive strains of Pseudomonas, and MIC50 values of greater than 32 mg/L for tetracycline-sensitive strains of Agrobacterium, Moraxella, and Bacillus, as well as tetracycline-resistant strains of E. coli. β-Apooxytetracycline (10 mg/kg) is toxic to rats, decreasing body weight, disrupting blood cell counts, and inducing hepatocyte necrosis.
용도Oxytetracycline metabolite (absolute stereochemistry unknown)
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…