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34520-00-8 molecular structure
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(1S,5R,13R,14S,17S)-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol hydrochloride

ChemBase ID: 174927
Molecular Formular: C19H24ClNO4
Molecular Mass: 365.85116
Monoisotopic Mass: 365.13938593
SMILES and InChIs

SMILES:
c1(c2c3c(cc1)C[C@@H]1[C@]4([C@@]3([C@H]([C@H](CC4)O)O2)CCN1CC=C)O)O.Cl
Canonical SMILES:
C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2[C@H](CC4)O)c(cc1)O)O.Cl
InChI:
InChI=1S/C19H23NO4.ClH/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;/h2-4,13-14,17,21-23H,1,5-10H2;1H/t13-,14+,17-,18-,19+;/m0./s1
InChIKey:
VFEZXRHXAKHILC-NINXOWEVSA-N

Cite this record

CBID:174927 http://www.chembase.cn/molecule-174927.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R,13R,14S,17S)-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol hydrochloride
IUPAC Traditional name
naloxol hydrochloride
Synonyms
N-Allyl-7,8-dihydro-14-hydroxynormorphine Hydrochloride
α-Naloxol Hydrochloride
6α-Naloxol Hydrochloride
(5α,6α)-4,5-Εpoxy-17-(2-propen-1-yl)-morphinan-3,6,14-triol Hydrochloride
6-Hydroxynaloxone Hydrochloride
EN 2265A
N-Allyl-14-hydroxy-7,8-dihydronormorphine Hydrochloride
CAS Number
34520-00-8
PubChem SID
164230837
PubChem CID
71750907

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N284500 external link Add to cart
PubChem 71750907 external link
Data Source Data ID Price
TRC
N284500 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.144141  H Acceptors
H Donor LogD (pH = 5.5) -1.711431 
LogD (pH = 7.4) 0.02817055  Log P 1.0421176 
Molar Refractivity 89.6196 cm3 Polarizability 35.009438 Å3
Polar Surface Area 73.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N284500 external link
A metabolite of Naloxone (N285000). Naltrexone analog and Naloxone analog neutral μ-opioid antagonists and use thereof in treating drug abuse and pain.

REFERENCES

REFERENCES

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  • • Chatterjie, N., et al.: J. Med. Chem., 18, 490 (1975)
  • • Bilsky, E., et al.: J. Pharmacol. Exp. Ther., 277, 484 (1975)
  • • Blokhina, E., et al.: Eur. J, Pharmacol., 406, 227 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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