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124-90-3 molecular structure
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(1S,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one hydrochloride

ChemBase ID: 130674
Molecular Formular: C18H22ClNO4
Molecular Mass: 351.82458
Monoisotopic Mass: 351.12373587
SMILES and InChIs

SMILES:
CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@@H]1C5)O)OC.Cl
Canonical SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@]4(O)CCC1=O)C.Cl
InChI:
InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1
InChIKey:
MUZQPDBAOYKNLO-RKXJKUSZSA-N

Cite this record

CBID:130674 http://www.chembase.cn/molecule-130674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one hydrochloride
IUPAC Traditional name
oxycodone hydrochloride
Synonyms
Oxycodone hydrochloride solution
Oxycodone hydrochloride
羟可酮 盐酸盐 溶液
羟可酮 盐酸盐
CAS Number
124-90-3
EC Number
204-717-1
200-659-6
MDL Number
MFCD00137583
PubChem SID
24897965
162224952
24897938
PubChem CID
5462350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5462350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.562788  H Acceptors
H Donor LogD (pH = 5.5) -1.6110451 
LogD (pH = 7.4) 0.16306217  Log P 1.0348654 
Molar Refractivity 84.0418 cm3 Polarizability 33.020885 Å3
Polar Surface Area 59.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
RTECS
QD2470000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1230 expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
22 expand Show data source
Safety Statements
7-16-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
H302 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
Drug Control
Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland expand Show data source
USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
1.0 mg/mL in methanol expand Show data source
1.0 mg/mL±5% in methanol expand Show data source
Grade
analytical standard, for drug analysis expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - O1378 external link
Biochem/physiol Actions
μ 和 κ 阿片受体激动剂。

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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