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4185-80-2 molecular structure
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[3-(2-methoxy-10H-phenothiazin-10-yl)-2-methylpropyl]dimethylamine hydrochloride

ChemBase ID: 172865
Molecular Formular: C19H25ClN2OS
Molecular Mass: 364.9326
Monoisotopic Mass: 364.13761211
SMILES and InChIs

SMILES:
c1ccc2c(c1)N(c1c(S2)ccc(c1)OC)CC(CN(C)C)C.Cl
Canonical SMILES:
COc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2)cccc1.Cl
InChI:
InChI=1S/C19H24N2OS.ClH/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;/h5-11,14H,12-13H2,1-4H3;1H
InChIKey:
ODLGFPIWRAEFAN-UHFFFAOYSA-N

Cite this record

CBID:172865 http://www.chembase.cn/molecule-172865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(2-methoxy-10H-phenothiazin-10-yl)-2-methylpropyl]dimethylamine hydrochloride
IUPAC Traditional name
methotrimeprazine hydrochloride
Synonyms
2-Methoxy-N,N,β-trimethyl-10H-phenothiazine-10-propanamine Hydrochloride
10-[3-(Dimethylamino)-2-methylpropyl]-2-methoxyphenothiazine MonoHydrochloride
2-Methoxytrimeprazine Hydrochloride
2-Methoxytrimeprazine
rac Methotrimeprazine Hydrochloride
CAS Number
4185-80-2
PubChem SID
164228775
PubChem CID
102583

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M260785 external link Add to cart
PubChem 102583 external link
Data Source Data ID Price
TRC
M260785 external link Add to cart Please log in.
Data Source Data ID
PubChem 102583 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.89110804  LogD (pH = 7.4) 2.2412717 
Log P 4.252608  Molar Refractivity 99.8311 cm3
Polarizability 38.484814 Å3 Polar Surface Area 15.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
DSMO expand Show data source
Methanol expand Show data source
Apperance
Beige Solid expand Show data source
Melting Point
84-86°C expand Show data source
Storage Condition
-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

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Haddad, P., et al.: Drugs, 62, 1649 (2002)
  • • Chiu, P., et al.: J. Pharmacol. Sci., 95, 311 (2002)
  • • Dubin, A., et al.: J. Biomol. Screen, 10, 168 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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