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4282-78-4 molecular structure
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10-(prop-2-yn-1-yl)-10H-phenothiazine

ChemBase ID: 176999
Molecular Formular: C15H11NS
Molecular Mass: 237.31954
Monoisotopic Mass: 237.06122036
SMILES and InChIs

SMILES:
c1ccc2c(c1)N(c1c(S2)cccc1)CC#C
Canonical SMILES:
C#CCN1c2ccccc2Sc2c1cccc2
InChI:
InChI=1S/C15H11NS/c1-2-11-16-12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)16/h1,3-10H,11H2
InChIKey:
HKJXSXLOBLUWBF-UHFFFAOYSA-N

Cite this record

CBID:176999 http://www.chembase.cn/molecule-176999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-(prop-2-yn-1-yl)-10H-phenothiazine
IUPAC Traditional name
10-(prop-2-yn-1-yl)phenothiazine
Synonyms
10-Propargylphenothiazine
10-(2-Propyn-1-yl)-10H-phenothiazine
N-Propargyl Phenothiazine
CAS Number
4282-78-4
PubChem SID
164232909
PubChem CID
12715270

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P767370 external link Add to cart
PubChem 12715270 external link
Data Source Data ID Price
TRC
P767370 external link Add to cart Please log in.
Data Source Data ID
PubChem 12715270 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0804343  LogD (pH = 7.4) 4.0804343 
Log P 4.0804343  Molar Refractivity 73.6472 cm3
Polarizability 27.834131 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P767370 external link
Used in the synthesis of Promethazine and some of its metabolites.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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