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기본 정보
- CAS
78715-23-8- 표준 SMILES
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1)[C@H]2O5- InChIKey
YOYLLRBMGQRFTN-IOMBULRVSA-N- 분자식
- C25H35NO4
- 평균 분자량
- 413.5 g/mol
- 단동위원소 질량
- 413.2566086
이름 및 식별자
- 우선 이름
- Norbuprenorphine
- IUPAC
- (1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
- 현지명
- 노부프레노르핀
- 영어명
- NORBUPRENORPHINE
- 분자식
- C25H35NO4
- 분자량
- 413.55
이름 및 동의어
Norbuprenorphine78715-23-8Des(cyclopropylmethyl)buprenorphineDTXSID608914367E53B4O073RefChem:166559DTXCID501030550CHEBI:172315(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol6,14-Ethenomorphinan-7-methanol, alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-, (alphaS,5alpha,7alpha)-Norbuprenorphine (1.0 mg/mL in Methanol)UNII-7E53B4O073
이름 더 보기
노부프레노르핀N-DealkylbuprenorphineOSD S L1OSD S L2OSD U L4OSD U L1OSD U L3OSD S L4OSD U L2OSD S L3OSD VB L3
(2S)-2-(4,5alpha-Epoxy-3-hydroxy-6-methoxy-6alpha,14-ethano-14alpha-morphinan-7alpha-yl)-3,3-dimethylbutan-2-ol (Norbuprenorphine)Epitope ID:2270796CHEMBL1743323SCHEMBL14408877Norbuprenorphine, 1mg/ml in MethanolNorbuprenorphine 0.1 mg/ml in MethanolNorbuprenorphine 1.0 mg/ml in MethanolNorbuprenorphine, 0.1mg/ml in Methanol
데이터베이스 식별자
- CAS
78715-23-8- PubChem CID
- 114976
- DTXSID
DTXSID60891436- ChEMBL
CHEMBL1743323- ChEBI
CHEBI:172315- UNII
- 7E53B4O073
- EC Number
- 682-862-3
물성
구조 계산 물성보충 중
- XLogP
- 3.8
- 극성 표면적
- 71 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 752
물리화학적 성질
- 녹는점
- 221 · 221-224°C
- 끓는 점
- 562.7 · 562.7±50.0 °C(Predicted)
- 밀도
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- 인화점
- 9 ℃ · 9℃
- 저장 조건
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- 용해도
- 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 9.14 · 9.14±0.60(Predicted)
- 물리적 상태
- A neat solid
- InChIKey
- YOYLLRBMGQRFTN-IOMBULRVSA-N
- SMILES
- CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4)c56
화학적 성질
Light Brown Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302+H332 (61.5%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 130 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Status: No longer Valid Update: 12-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24211；Status: No longer Valid Update: 11-01-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16678
6,14-Ethenomorphinan-7-methanol, .alpha.-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-.alpha.-methyl-, (.alpha.S,5.alpha.,7.alpha.)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Sens. 1 (100%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (100%)
규제 정보
Regulatory Information
Status: No longer Valid Update: 12-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24211；Status: No longer Valid Update: 11-01-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16678
6,14-Ethenomorphinan-7-methanol, .alpha.-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-.alpha.-methyl-, (.alpha.S,5.alpha.,7.alpha.)-: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 1
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- risk_code
- 11-23/24/25-39/23/24/25
- hazard_code
- F,T
- safety_code
- 16-36/37-45-7
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
Metabolism/Metabolites
Norbuprenorphine has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]oxane-2-carboxylic acid.；Norbuprenorphine is a known human metabolite of Buprenorphine.
Tissue LocationsKidney；Liver
Cellular LocationsCytoplasm；Membrane
응용 분야
개요Norbuprenorphine (CRM) (Item No. 20127) is a certified reference material categorized as an opioid. It is a major active metabolite of buprenorphine (Item Nos. 14025 | ISO60178). This product is intended for research and forensic applications.
용도A metabolite of Buprenorphine
관련 반응
5건
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