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642078-29-3 molecular structure
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2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethan-1-amine

ChemBase ID: 244466
Molecular Formular: C9H14N2S
Molecular Mass: 182.28586
Monoisotopic Mass: 182.08776946
SMILES and InChIs

SMILES:
n1c(sc2c1CCCC2)CCN
Canonical SMILES:
NCCc1nc2c(s1)CCCC2
InChI:
InChI=1S/C9H14N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-6,10H2
InChIKey:
BDCAMWDLMRVNQN-UHFFFAOYSA-N

Cite this record

CBID:244466 http://www.chembase.cn/molecule-244466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethan-1-amine
IUPAC Traditional name
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
Synonyms
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethan-1-amine
CAS Number
642078-29-3
MDL Number
MFCD05221145
PubChem SID
164300376
PubChem CID
4673867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4673867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4575632  LogD (pH = 7.4) -0.47433797 
Log P 1.5265958  Molar Refractivity 50.7627 cm3
Polarizability 19.703049 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.349 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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