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40534-18-7 molecular structure
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N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

ChemBase ID: 42214
Molecular Formular: C8H12N2S
Molecular Mass: 168.25928
Monoisotopic Mass: 168.07211939
SMILES and InChIs

SMILES:
n1c(sc2c1CCCC2)NC
Canonical SMILES:
CNc1nc2c(s1)CCCC2
InChI:
InChI=1S/C8H12N2S/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H2,1H3,(H,9,10)
InChIKey:
KKHSFIGAKBKWFB-UHFFFAOYSA-N

Cite this record

CBID:42214 http://www.chembase.cn/molecule-42214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
IUPAC Traditional name
N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
Synonyms
N-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CAS Number
40534-18-7
MDL Number
MFCD03848700
PubChem SID
162046977
PubChem CID
3810359

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3810359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.81146  H Acceptors
H Donor LogD (pH = 5.5) 2.2270956 
LogD (pH = 7.4) 2.2474108  Log P 2.2476764 
Molar Refractivity 47.93 cm3 Polarizability 17.558937 Å3
Polar Surface Area 24.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
112 - 114 °C expand Show data source
112-114°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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