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基本情報
- CAS
78715-23-8- 標準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- 分子式
- C25H35NO4
- 平均分子量
- 413.5 g/mol
- 単同位体質量
- 413.2566086
名称と識別子
- 優先名称
- 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
- 現地名
- (αS)-α-tert-ブチル-4,5α-エポキシ-3-ヒドロキシ-6-メトキシ-α-メチル-6β,14-エタノモルフィナン-7α-メタノール
- 英語名
- NORBUPRENORPHINE
- 分子式
- C25H35NO4
- 分子量
- 413.55
名称と別名
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
名称をさらに表示
(αS)-α-tert-ブチル-4,5α-エポキシ-3-ヒドロキシ-6-メトキシ-α-メチル-6β,14-エタノモルフィナン-7α-メタノールノルブプレノルフィンN-デス(シクロプロピルメチル)ブプレノルフィン(1R,2R,6S,14R,15S,16R)-16-[(2S)-2-ヒドロキシ-3,3-ジメチルブタン-2-イル]-15-メトキシ-13-オキサ-3-アザヘキサシクロ[13.2.2.12,8.01,6.06,14.07,12]イコサ-7(12),8,10-トリエン-11-オールN-DealkylbuprenorphineOSD S L1OSD S L2OSD U L4OSD U L1OSD U L3
物性
構造計算による物性補完中
- XLogP
- 3.8
- 極性表面積
- 71 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 5
- 回転可能結合数
- 3
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 752
物理化学的性質
- 融点
- 221 · 221-224°C
- 沸点
- 562.7 · 562.7±50.0 °C(Predicted)
- 比重(密度)
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- 闪点
- 9 ℃ · 9℃
- 貯蔵温度
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- 溶解性
- Chloroform (Sparingly), Methanol (Slightly)
- 酸解離定数(Pka)
- 9.14 · 9.14±0.60(Predicted)
- 外見
- 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
化学的性質
化学的特性Light Brown Solid
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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%)
法規制情報
Regulatory Information
化学と産業
薬理情報
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
応用分野
説明Norbuprenorphine (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.
使用A metabolite of Buprenorphine
関連反応
5 件
化合物ノート
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