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61443-77-4 molecular structure
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13-chloro-10-(4-methylpiperazin-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: 170695
Molecular Formular: C18H18ClN3O2
Molecular Mass: 343.80742
Monoisotopic Mass: 343.10875451
SMILES and InChIs

SMILES:
C1(=Nc2c(Oc3c1cc(cc3)Cl)ccc(c2)O)N1CCN(CC1)C
Canonical SMILES:
CN1CCN(CC1)C1=Nc2cc(O)ccc2Oc2c1cc(Cl)cc2
InChI:
InChI=1S/C18H18ClN3O2/c1-21-6-8-22(9-7-21)18-14-10-12(19)2-4-16(14)24-17-5-3-13(23)11-15(17)20-18/h2-5,10-11,23H,6-9H2,1H3
InChIKey:
VNJRIWXLPIYFGI-UHFFFAOYSA-N

Cite this record

CBID:170695 http://www.chembase.cn/molecule-170695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-chloro-10-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepin-8-ol
8-Hydroxy Loxapine
CAS Number
61443-77-4
PubChem SID
164226605
PubChem CID
43655

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H943730 external link Add to cart
PubChem 43655 external link
Data Source Data ID Price
TRC
H943730 external link Add to cart Please log in.
Data Source Data ID
PubChem 43655 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.222535  H Acceptors
H Donor LogD (pH = 5.5) 1.4889562 
LogD (pH = 7.4) 2.9514747  Log P 3.157037 
Molar Refractivity 97.092 cm3 Polarizability 36.073505 Å3
Polar Surface Area 48.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
212-215°C expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere 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 - H943730 external link
The inactive metabolite of Loxapine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bradford, M., et al.: Anal. Biochem., 72, 248 (1976)
  • • Fitton, A., et al.: Drugs, 40, 722 (1976)
  • • Jann, M., et al.: Clin. Pharmacokinet., 24, 161 (1976)
  • • Jennison, T., et al.: J. Anal. Toxicol., 21, 73 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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