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108288-50-2 molecular structure
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N-(2-methylphenyl)-4H-3,1-benzothiazin-2-amine

ChemBase ID: 229830
Molecular Formular: C15H14N2S
Molecular Mass: 254.35006
Monoisotopic Mass: 254.08776946
SMILES and InChIs

SMILES:
C1(=Nc2c(CS1)cccc2)Nc1c(C)cccc1
Canonical SMILES:
Cc1ccccc1NC1=Nc2c(CS1)cccc2
InChI:
InChI=1S/C15H14N2S/c1-11-6-2-4-8-13(11)16-15-17-14-9-5-3-7-12(14)10-18-15/h2-9H,10H2,1H3,(H,16,17)
InChIKey:
VLKBTYIEMXMZDV-UHFFFAOYSA-N

Cite this record

CBID:229830 http://www.chembase.cn/molecule-229830.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-methylphenyl)-4H-3,1-benzothiazin-2-amine
IUPAC Traditional name
N-(2-methylphenyl)-4H-3,1-benzothiazin-2-amine
Synonyms
(4H-Benzo[d][1,3]thiazin-2-yl)-o-tolyl-amine
CAS Number
108288-50-2
MDL Number
MFCD03952689
PubChem SID
164285740
PubChem CID
2426182

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02773 external link Add to cart Please log in.
Data Source Data ID
PubChem 2426182 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.79913  LogD (pH = 7.4) 4.8073997 
Log P 4.807506  Molar Refractivity 81.2309 cm3
Polarizability 29.597736 Å3 Polar Surface Area 24.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.726 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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