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MFCD04070582 molecular structure
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1-(10,10a-dihydro-4aH-phenothiazin-10-yl)-2-chloroethan-1-one

ChemBase ID: 17310
Molecular Formular: C14H12ClNOS
Molecular Mass: 277.76918
Monoisotopic Mass: 277.03281269
SMILES and InChIs

SMILES:
N1(c2c(SC3C1C=CC=C3)cccc2)C(=O)CCl
Canonical SMILES:
ClCC(=O)N1C2C=CC=CC2Sc2c1cccc2
InChI:
InChI=1S/C14H12ClNOS/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8,10,12H,9H2
InChIKey:
MJWFQSVXOXKRRF-UHFFFAOYSA-N

Cite this record

CBID:17310 http://www.chembase.cn/molecule-17310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(10,10a-dihydro-4aH-phenothiazin-10-yl)-2-chloroethan-1-one
IUPAC Traditional name
1-(4a,10a-dihydrophenothiazin-10-yl)-2-chloroethanone
Synonyms
2-Chloro-1-(4a,10a-dihydro-phenothiazin-10-yl)-ethanone
MDL Number
MFCD04070582
PubChem SID
160980617
PubChem CID
3160180

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
019338 external link Add to cart Please log in.
Data Source Data ID
PubChem 3160180 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.706293  H Acceptors
H Donor LogD (pH = 5.5) 2.785989 
LogD (pH = 7.4) 2.785989  Log P 2.785989 
Molar Refractivity 77.764 cm3 Polarizability 29.182468 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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