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27461-00-3 molecular structure
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4H,5H,6H,7H,8H,9H-cycloocta[d][1,3]thiazol-2-amine

ChemBase ID: 18046
Molecular Formular: C9H14N2S
Molecular Mass: 182.28586
Monoisotopic Mass: 182.08776946
SMILES and InChIs

SMILES:
n1c(sc2c1CCCCCC2)N
Canonical SMILES:
Nc1sc2c(n1)CCCCCC2
InChI:
InChI=1S/C9H14N2S/c10-9-11-7-5-3-1-2-4-6-8(7)12-9/h1-6H2,(H2,10,11)
InChIKey:
WGULVBTUKIEYSA-UHFFFAOYSA-N

Cite this record

CBID:18046 http://www.chembase.cn/molecule-18046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4H,5H,6H,7H,8H,9H-cycloocta[d][1,3]thiazol-2-amine
IUPAC Traditional name
4H,5H,6H,7H,8H,9H-cycloocta[d][1,3]thiazol-2-amine
Synonyms
4,5,6,7,8,9-Hexahydro-cyclooctathiazol-2-ylamine
4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-amine
4H,5H,6H,7H,8H,9H-cycloocta[d][1,3]thiazol-2-amine
CAS Number
27461-00-3
MDL Number
MFCD02663886
PubChem SID
160981353
PubChem CID
3833816

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3833816 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.792595  H Acceptors
H Donor LogD (pH = 5.5) 2.6325765 
LogD (pH = 7.4) 2.831816  Log P 2.8351095 
Molar Refractivity 51.6386 cm3 Polarizability 19.394796 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
202 - 204°C expand Show data source
Hydrophobicity(logP)
2.919 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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