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81480-39-9 molecular structure
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N,N-dimethyl-1-(10H-phenothiazin-10-yl)propanamine oxide

ChemBase ID: 176980
Molecular Formular: C17H20N2OS
Molecular Mass: 300.4185
Monoisotopic Mass: 300.12963427
SMILES and InChIs

SMILES:
c1ccc2c(c1)N(c1c(S2)cccc1)CC([N+]([O-])(C)C)C
Canonical SMILES:
CC([N+](C)(C)[O-])CN1c2ccccc2Sc2c1cccc2
InChI:
InChI=1S/C17H20N2OS/c1-13(19(2,3)20)12-18-14-8-4-6-10-16(14)21-17-11-7-5-9-15(17)18/h4-11,13H,12H2,1-3H3
InChIKey:
VSUIGOJNZBMHQV-UHFFFAOYSA-N

Cite this record

CBID:176980 http://www.chembase.cn/molecule-176980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-dimethyl-1-(10H-phenothiazin-10-yl)propanamine oxide
IUPAC Traditional name
N,N-dimethyl-1-(phenothiazin-10-yl)propanamine oxide
Synonyms
N,N,α-Trimethyl-10H-phenothiazine-10-ethanamine N-Oxide
Promethazine N-Oxide
CAS Number
81480-39-9
PubChem SID
164232890
PubChem CID
14424093

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P757020 external link Add to cart
PubChem 14424093 external link
Data Source Data ID Price
TRC
P757020 external link Add to cart Please log in.
Data Source Data ID
PubChem 14424093 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1627245  LogD (pH = 7.4) 3.1631896 
Log P 3.1631956  Molar Refractivity 90.5498 cm3
Polarizability 34.23776 Å3 Polar Surface Area 30.12 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 - P757020 external link
Promethazine N-Oxide is a metabolite of Promethazine (P757000).

REFERENCES

REFERENCES

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  • • Luo, H., et al.: Xenobiotica, 21, 1281 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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