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61443-78-5 molecular structure
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13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol

ChemBase ID: 170109
Molecular Formular: C17H16ClN3O2
Molecular Mass: 329.78084
Monoisotopic Mass: 329.09310445
SMILES and InChIs

SMILES:
O1c2c(C(=Nc3c1ccc(c3)O)N1CCNCC1)cc(cc2)Cl
Canonical SMILES:
Clc1ccc2c(c1)C(=Nc1c(O2)ccc(c1)O)N1CCNCC1
InChI:
InChI=1S/C17H16ClN3O2/c18-11-1-3-15-13(9-11)17(21-7-5-19-6-8-21)20-14-10-12(22)2-4-16(14)23-15/h1-4,9-10,19,22H,5-8H2
InChIKey:
QDWNOKXUZTYVGO-UHFFFAOYSA-N

Cite this record

CBID:170109 http://www.chembase.cn/molecule-170109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol
IUPAC Traditional name
13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol
Synonyms
2-Chloro-11-(1-piperazinyl)-dibenz[b,f][1,4]oxazepin-8-ol
8-Hydroxyamoxapin
8-Hydroxy Amoxapine
CAS Number
61443-78-5
PubChem SID
164226019
PubChem CID
43656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H797805 external link Add to cart
PubChem 43656 external link
Data Source Data ID Price
TRC
H797805 external link Add to cart Please log in.
Data Source Data ID
PubChem 43656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.366324  H Acceptors
H Donor LogD (pH = 5.5) -0.20175715 
LogD (pH = 7.4) 1.3439792  Log P 2.3597598 
Molar Refractivity 91.7973 cm3 Polarizability 34.235485 Å3
Polar Surface Area 57.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol (sparingly) expand Show data source
Apperance
Pale Beige Solid expand Show data source
Melting Point
242-247°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H797805 external link
A metabolite of Amoxapine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hansen, E., et al.: Drug Metab. Dispos.,15, 97 (1987)
  • • Hansen, E., et al.: Xenobiotica, 25, 1081 (1987)
  • • Moody, J., et al.: Drug Metab. Dispos., 27, 1157 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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