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250331-51-2 molecular structure
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(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol

ChemBase ID: 170421
Molecular Formular: C19H21NO2
Molecular Mass: 295.37554
Monoisotopic Mass: 295.15722892
SMILES and InChIs

SMILES:
O1Cc2c(/C(=C/CCN(C)C)/c3c1cccc3)ccc(c2)O
Canonical SMILES:
CN(CC/C=C/1\c2ccccc2OCc2c1ccc(c2)O)C
InChI:
InChI=1S/C19H21NO2/c1-20(2)11-5-7-17-16-10-9-15(21)12-14(16)13-22-19-8-4-3-6-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-7-
InChIKey:
VWDHCVNVAWECNP-IDUWFGFVSA-N

Cite this record

CBID:170421 http://www.chembase.cn/molecule-170421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol
IUPAC Traditional name
(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol
Synonyms
(11Z)-11-[3-(dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-8-ol
(Z)-8-Hydroxy Doxepin
CAS Number
250331-51-2
PubChem SID
164226331
PubChem CID
71748969

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H941795 external link Add to cart
PubChem 71748969 external link
Data Source Data ID Price
TRC
H941795 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748969 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.128512  H Acceptors
H Donor LogD (pH = 5.5) 0.112570934 
LogD (pH = 7.4) 1.2458504  Log P 2.576754 
Molar Refractivity 100.2257 cm3 Polarizability 34.738434 Å3
Polar Surface Area 32.7 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 - H941795 external link
A metabolite of Doxepin (D550000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Pinder, R., et al.: Drugs, 13, 161 (1977)
  • • Ghabrial, H., et al.: Drug Metab. Dispos., 19, 596 (1977)
  • • Midha, K., et al.: Eur. J. Clin. Pharmacol., 42, 539 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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