基本情報
- CAS
33522-95-1- 標準SMILES
O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3)[C@H]1O5- InChIKey
HLMSIZPQBSYUNL-IPOQPSJVSA-N- 分子式
- C16H17NO4
- 平均分子量
- 287.31 g/mol
- 単同位体質量
- 287.11575802
名称と識別子
- 優先名称
- (-)-Noroxymorphone
- IUPAC
- (4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
- 現地名
- 4,5α-エポキシ-3,14-ジヒドロキシモルフィナン-6-オン
- 英語名
- 7,8-Dihydro-14-hydroxy- normorphinone
- 分子式
- C16H17NO4
- 分子量
- 287.32
名称と別名
Noroxymorphone33522-95-1(-)-Noroxymorphone7,8-Dihydro-14-hydroxynormorphinone14-HydroxydihydronormorphinoneEN 31699NZ7111A9ODTXSID80955145EN-3169Morphinan-6-one, 4,5-epoxy-3,14-dihydroxy-, (5alpha)-RefChem:166668DTXCID801528190
名称をさらに表示
4,5α-エポキシ-3,14-ジヒドロキシモルフィナン-6-オン3,14-ジヒドロキシ-4,5α-エポキシモルフィナン-6-オン(1S,5R,13R,17S)-10,17-ジヒドロキシ-12-オキサ-4-アザペンタシクロ[9.6.1.01,13.05,17.07,18]オクタデカ-7,9,11(18)-トリエン-14-オン(5R)-3,14-ジヒドロキシ-4,5-エポキシモルフィナン-6-オン(5R)-3-ヒドロキシ-14β-ヒドロキシ-4,5-エポキシモルフィナン-6-オンNaltrexone EP Impurity BNoroxymorphone-d4NoroxyMorphone HClNaloxone HCl ImpurityNaltrexone EP Impuirty BNaltrexone Impurity 6 Monomer
251-561-5Nor Oxymorphone(5alpha)-4,5-Epoxy-3,14-dihydroxymorphinan-6-one(4R,4aS,7aR,12bS)-4a,9-dihydroxy-2,3,4,4a,5,6-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7(7aH)-oneNor Oxymorphone (1.0mg/ml in DMSO)Naloxone EP Impurity AUNII-9NZ7111A9Odesethenyl_naloxone
物性
構造計算による物性
- XLogP
- 0.4
- 極性表面積
- 78.8 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
- 0
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 511
実験および物理化学的性質
Collision Cross Section161 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 融点
- 265 °C · >265°C (dec.)
- 沸点
- 552.1 · 552.1±50.0 °C(Predicted)
- 比重(密度)
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- 闪点
- 22 ℃ · 22℃
- 貯蔵温度
- -20 °C · Controlled Substance, -20°C Freezer
- 溶解性
- 20 mg/ml; · DMF: 20 mg/ml; DMF:PBS(pH 7.2)(1:1): 0.5 mg/ml; DMSO: 10 mg/ml
- 外見
- A crystalline solid
- 酸解離定数(Pka)
- 9.2 · 9.20±0.40(Predicted)
- 安定性
- Hygroscopic
- InChI
- InChI=1/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2/t11-,14+,15+,16-/s3
- InChIKey
- HLMSIZPQBSYUNL-RSBMUYHFNA-N
- SMILES
- O[C@]12CCC(=O)[C@]3([H])OC4=C(C=CC5C[C@@]1([H])NCC[C@@]23C4=5)O |&1:1,6,15,20,r|
化学的性質
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 52% (79 of 152) of all reports.
Danger
H301 (27%): Toxic if swallowed [Danger Acute toxicity, oral]；H302+H332 (11.2%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]；H302 (13.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (27%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H317 (39.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H332 (38.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (39.5%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P342+P316, P362+P364, P403, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 152 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 79 of 152 reports by companies.；There are 9 notifications provided by 73 of 152 reports by companies with hazard statement code(s).；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
DEA schedule II controlled substance
Status: Active Update: 16-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19777
Hazard Classes and CategoriesAcute Tox. 3 (27%)；Acute Tox. 4 (13.8%)；Acute Tox. 4 (27%)；Skin Sens. 1 (39.5%)；Acute Tox. 4 (38.8%)；Resp. Sens. 1 (39.5%)
法規制情報
化学と産業
薬理情報
Tissue LocationsKidney；Liver
Cellular LocationsCytoplasm
応用分野
説明Noroxymorphone (Item No. 15903) is an analytical reference standard that is structurally categorized as an opioid. It is an active metabolite of oxycodone , noroxycodone (Item Nos. 15902 | 20407), and oxymorphone that can be detected in plasma and urine. Noroxymorphone is also an immediate precursor in the synthesis of several opioids, including naltrexone (Item Nos. 15520 | ISO60192) and naloxone (Item Nos. 15594 | ISO60191). Noroxymorphone is regulated as a Schedule II compound in the United States. This product is intended for research and forensic applications.
使用A metabolite of Naloxone and Naltrexone
上流・下流製品情報
上流原料
関連反応
5 件
化合物ノート
読み込み中…