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71-68-1 molecular structure
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(1S,5R,13R,17R)-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 hydrochloride

ChemBase ID: 132262
Molecular Formular: C17H20ClNO3
Molecular Mass: 321.7986
Monoisotopic Mass: 321.11317119
SMILES and InChIs

SMILES:
CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@H]3[C@@H]1C5)O.Cl
Canonical SMILES:
O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1O.Cl
InChI:
InChI=1S/C17H19NO3.ClH/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;1H/t10-,11+,16-,17-;/m0./s1
InChIKey:
XHILEZUETWRSHC-NRGUFEMZSA-N

Cite this record

CBID:132262 http://www.chembase.cn/molecule-132262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R,13R,17R)-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 hydrochloride
IUPAC Traditional name
hydromorphone hydrochloride
Synonyms
(5α)-4,5-Epoxy-3-hydroxy-17-methyl-morphinan-6-one hydrochloride
Hydromorphone hydrochloride
氢吗啡酮 盐酸盐
CAS Number
71-68-1
EC Number
200-762-6
MDL Number
MFCD03427563
PubChem SID
24895673
162226539
PubChem CID
5462347

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H5136 external link Add to cart Please log in.
Data Source Data ID
PubChem 5462347 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 30.4739 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
H2O: >10 mg/mL expand Show data source
RTECS
QD2625000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Drug Control
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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H5136 external link
Biochem/physiol Actions
Narcotic opiate analgesic; μ opioid receptor agonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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