Home > Compound List > Compound details
136765-37-2 molecular structure
click picture or here to close

(1S,5R,13R,17R)-10-hydroxy-4-(2H3)methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one

ChemBase ID: 156404
Molecular Formular: C17H19NO3
Molecular Mass: 285.33766
Monoisotopic Mass: 285.13649347
SMILES and InChIs

SMILES:
CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5)O
Canonical SMILES:
O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
InChI:
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1
InChIKey:
WVLOADHCBXTIJK-YNHQPCIGSA-N

Cite this record

CBID:156404 http://www.chembase.cn/molecule-156404.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R,13R,17R)-10-hydroxy-4-(2H3)methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
IUPAC Traditional name
(1S,5R,13R,17R)-10-hydroxy-4-(2H3)methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
Synonyms
Hydromorphone-(N-methyl-d3) solution
Hydromorphone-D3 solution
Hydromorphone-(N-methyl-d3) 溶液
氢吗啡酮-d3 溶液
CAS Number
136765-37-2
MDL Number
MFCD00673281
PubChem SID
162250542
24882033
24882034
PubChem CID
16217588

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217588 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.107628  H Acceptors
H Donor LogD (pH = 5.5) -1.1500992 
LogD (pH = 7.4) 0.57617587  Log P 1.6227497 
Molar Refractivity 78.2624 cm3 Polarizability 30.473902 Å3
Polar Surface Area 49.77 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
52 °F expand Show data source
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1230 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 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
Safety Statements
7-16-36/37-45 expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
Drug Control
regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
-20°C expand Show data source
Concentration
1 mg/mL in methanol expand Show data source
100 μg/mL in methanol expand Show data source
Grade
drug standard expand Show data source
Isotopic Purity
99 atom % D expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle