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7361-76-4 molecular structure
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(1S,9R)-1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

ChemBase ID: 176329
Molecular Formular: C19H27NO
Molecular Mass: 285.42378
Monoisotopic Mass: 285.20926449
SMILES and InChIs

SMILES:
N1([C@H]2C([C@](CC1)(c1c(C2)ccc(c1)O)C)C)CC=C(C)C
Canonical SMILES:
CC(=CCN1CC[C@]2(C([C@H]1Cc1c2cc(cc1)O)C)C)C
InChI:
InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14?,18-,19+/m1/s1
InChIKey:
VOKSWYLNZZRQPF-BRQZFJGMSA-N

Cite this record

CBID:176329 http://www.chembase.cn/molecule-176329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,9R)-1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
IUPAC Traditional name
(1S,9R)-1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
Synonyms
(2S,6S,11S)-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocin-8-ol
cis-(+)-(1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocin-8-ol
(+)-Pentazocine
(+)-α-Pentazocine
d-Pentazocine
(+)-cis-Pentazocine
CAS Number
7361-76-4
PubChem SID
164232239
PubChem CID
6328623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P274290 external link Add to cart
PubChem 6328623 external link
Data Source Data ID Price
TRC
P274290 external link Add to cart Please log in.
Data Source Data ID
PubChem 6328623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.421619  H Acceptors
H Donor LogD (pH = 5.5) 0.8584462 
LogD (pH = 7.4) 1.9896134  Log P 3.89362 
Molar Refractivity 89.7993 cm3 Polarizability 34.580894 Å3
Polar Surface Area 23.47 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 - P274290 external link
Mixed opioid agonist-antagonist. Controlled substance. Analgesic (narcotic).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Goldenthal, E.I., et al.: Toxicol. Appl. Pharmacol., 18, 185 (1971)
  • • Brogden, et al.: Drugs, 5, 6 (1971)
  • • Camu, F., et al.: Eur. J. Clin. Pharmacol., 19, 259 (1971)
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PATENTS

PATENTS

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INTERNET

INTERNET

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