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466-99-9 molecular structure
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(1S,5R,13R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one

ChemBase ID: 156403
Molecular Formular: C17H19NO3
Molecular Mass: 285.33766
Monoisotopic Mass: 285.13649347
SMILES and InChIs

SMILES:
CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CCC3[C@H]1C5)O
Canonical SMILES:
O=C1CCC2[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+/m1/s1
InChIKey:
WVLOADHCBXTIJK-QEJWPVCOSA-N

Cite this record

CBID:156403 http://www.chembase.cn/molecule-156403.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R,13R)-10-hydroxy-4-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)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
Synonyms
Hydromorphone solution
氢吗啡酮 溶液
CAS Number
466-99-9
MDL Number
MFCD00242635
PubChem SID
162250541
24882032
PubChem CID
5702290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
610348 external link Add to cart Please log in.
Data Source Data ID
PubChem 5702290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true  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 30.4739 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
11 °C expand Show data source
52 °F 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
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25.1 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
kontrollierte Droge in Deutschlandregulated 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
Grade
analytical standard, for drug analysis expand Show data source
Empirical Formula (Hill Notation)
C17H19NO3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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