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4547-02-8 molecular structure
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7-chloro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-2-thione

ChemBase ID: 164199
Molecular Formular: C15H11ClN2S
Molecular Mass: 286.77924
Monoisotopic Mass: 286.03314704
SMILES and InChIs

SMILES:
c1c(cc2c(c1)NC(=S)CN=C2c1ccccc1)Cl
Canonical SMILES:
S=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1
InChI:
InChI=1S/C15H11ClN2S/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKey:
ULILTJWAJZIROM-UHFFFAOYSA-N

Cite this record

CBID:164199 http://www.chembase.cn/molecule-164199.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-2-thione
IUPAC Traditional name
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
Synonyms
7-Chloro-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepine-2-thione
7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-thione
CAS Number
4547-02-8
PubChem SID
162258334
PubChem CID
826706

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365295 external link Add to cart
PubChem 826706 external link
Data Source Data ID Price
TRC
C365295 external link Add to cart Please log in.
Data Source Data ID
PubChem 826706 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.210233  H Acceptors
H Donor LogD (pH = 5.5) 4.0846853 
LogD (pH = 7.4) 4.0425057  Log P 4.10189 
Molar Refractivity 84.6869 cm3 Polarizability 31.860605 Å3
Polar Surface Area 24.39 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
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
256-258°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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