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24033-90-7 molecular structure
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3-phenyl-3,4-dihydro-2H-1,4-benzothiazine hydrochloride

ChemBase ID: 249493
Molecular Formular: C14H14ClNS
Molecular Mass: 263.78566
Monoisotopic Mass: 263.05354813
SMILES and InChIs

SMILES:
N1c2c(SCC1c1ccccc1)cccc2.Cl
Canonical SMILES:
c1ccc(cc1)C1CSc2c(N1)cccc2.Cl
InChI:
InChI=1S/C14H13NS.ClH/c1-2-6-11(7-3-1)13-10-16-14-9-5-4-8-12(14)15-13;/h1-9,13,15H,10H2;1H
InChIKey:
LVWGRLXLPCOMEG-UHFFFAOYSA-N

Cite this record

CBID:249493 http://www.chembase.cn/molecule-249493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenyl-3,4-dihydro-2H-1,4-benzothiazine hydrochloride
IUPAC Traditional name
3-phenyl-3,4-dihydro-2H-1,4-benzothiazine hydrochloride
Synonyms
3-phenyl-3,4-dihydro-2H-1,4-benzothiazine hydrochloride
CAS Number
24033-90-7
MDL Number
MFCD06687783
PubChem SID
164305403
PubChem CID
16248223

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13428 external link Add to cart Please log in.
Data Source Data ID
PubChem 16248223 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.401506  H Acceptors
H Donor LogD (pH = 5.5) 3.4266245 
LogD (pH = 7.4) 3.4272628  Log P 3.427271 
Molar Refractivity 71.5277 cm3 Polarizability 27.107496 Å3
Polar Surface Area 12.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
195 - 197°C expand Show data source
Hydrophobicity(logP)
3.554 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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