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1276197-23-9 molecular structure
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[3-(2-chloro-10H-phenothiazin-10-yl)propyl]bis(2H3)methylamine

ChemBase ID: 136321
Molecular Formular: C17H19ClN2S
Molecular Mass: 318.86416
Monoisotopic Mass: 318.0957473
SMILES and InChIs

SMILES:
CN(CCCN1c2ccccc2Sc2c1cc(cc2)Cl)C
Canonical SMILES:
CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C
InChI:
InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKey:
ZPEIMTDSQAKGNT-UHFFFAOYSA-N

Cite this record

CBID:136321 http://www.chembase.cn/molecule-136321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(2-chloro-10H-phenothiazin-10-yl)propyl]bis(2H3)methylamine
IUPAC Traditional name
[3-(2-chlorophenothiazin-10-yl)propyl]bis(2H3)methylamine
Synonyms
Chlorpromazine-(dimethyl-d6) oxalate
CAS Number
1276197-23-9
MDL Number
MFCD11973894
PubChem SID
162230591
PubChem CID
45375838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
696935 external link Add to cart Please log in.
Data Source Data ID
PubChem 45375838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2476761  LogD (pH = 7.4) 2.739641 
Log P 4.5350003  Molar Refractivity 93.7563 cm3
Polarizability 35.9708 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
200-205 °C(lit.) expand Show data source
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38-50/53 expand Show data source
Safety Statements
26-36/37-45-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335-H410 expand Show data source
GHS Precautionary statements
P261-P273-P301 + P310-P305 + P351 + P338-P501 expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 324.78 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C17H13D6ClN2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 696935 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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