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1235406-42-4 molecular structure
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tert-butyl N-(1,3-thiazol-4-yl)carbamate

ChemBase ID: 70819
Molecular Formular: C8H12N2O2S
Molecular Mass: 200.25808
Monoisotopic Mass: 200.06194863
SMILES and InChIs

SMILES:
C(=O)(Nc1ncsc1)OC(C)(C)C
Canonical SMILES:
O=C(Nc1ncsc1)OC(C)(C)C
InChI:
InChI=1S/C8H12N2O2S/c1-8(2,3)12-7(11)10-6-4-13-5-9-6/h4-5H,1-3H3,(H,10,11)
InChIKey:
NNPOFSOQPYVUDW-UHFFFAOYSA-N

Cite this record

CBID:70819 http://www.chembase.cn/molecule-70819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(1,3-thiazol-4-yl)carbamate
IUPAC Traditional name
tert-butyl N-(1,3-thiazol-4-yl)carbamate
Synonyms
tert-butyl N-(1,3-thiazol-4-yl)carbamate
tert-Butyl thiazol-4-ylcarbamate
CAS Number
1235406-42-4
MDL Number
MFCD18800853
PubChem SID
162036529
PubChem CID
53241636

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.642408  H Acceptors
H Donor LogD (pH = 5.5) 2.1374395 
LogD (pH = 7.4) 2.1374547  Log P 2.1374574 
Molar Refractivity 51.8721 cm3 Polarizability 19.281517 Å3
Polar Surface Area 51.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153 - 155°C expand Show data source
Hydrophobicity(logP)
1.919 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
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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