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1189647-48-0 molecular structure
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13-chloro-6-methoxy-10-[4-(2H3)methylpiperazin-1-yl]-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

ChemBase ID: 172744
Molecular Formular: C19H20ClN3O2
Molecular Mass: 357.834
Monoisotopic Mass: 357.12440458
SMILES and InChIs

SMILES:
C1(=Nc2c(Oc3c1cc(cc3)Cl)ccc(c2)OC)N1CCN(CC1)C
Canonical SMILES:
COc1ccc2c(c1)N=C(N1CCN(CC1)C)c1c(O2)ccc(c1)Cl
InChI:
InChI=1S/C19H20ClN3O2/c1-22-7-9-23(10-8-22)19-15-11-13(20)3-5-17(15)25-18-6-4-14(24-2)12-16(18)21-19/h3-6,11-12H,7-10H2,1-2H3
InChIKey:
CQTLHLYDQYOEJW-UHFFFAOYSA-N

Cite this record

CBID:172744 http://www.chembase.cn/molecule-172744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-chloro-6-methoxy-10-[4-(2H3)methylpiperazin-1-yl]-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
IUPAC Traditional name
13-chloro-6-methoxy-10-[4-(2H3)methylpiperazin-1-yl]-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
Synonyms
2-Chloro-8-methoxy-11-[(4-methyl-d3)-1-piperazinyl]dibenz[b,f][1,4]oxazepine
8-Methoxy Loxapine-d3
CAS Number
1189647-48-0
PubChem SID
164228654
PubChem CID
46782131

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M226152 external link Add to cart
PubChem 46782131 external link
Data Source Data ID Price
TRC
M226152 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782131 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6352861  LogD (pH = 7.4) 3.1039157 
Log P 3.302931  Molar Refractivity 101.5743 cm3
Polarizability 37.98333 Å3 Polar Surface Area 37.3 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 - M226152 external link
A labelled metabolite of Loxapine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Shen, Y., et al.: J. Biol. Chem., 268, 18200 (1993)
  • • Fiorella, D., et al.: Psychopharmacology, 121, 347 (1993)
  • • Glusa, E., and Pertz, H.: Brit. J. Pharmacol., 130, 692 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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