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76874-79-8 molecular structure
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2-amino-4-chloro-1,3-thiazole-5-carbaldehyde

ChemBase ID: 66262
Molecular Formular: C4H3ClN2OS
Molecular Mass: 162.59742
Monoisotopic Mass: 161.96546141
SMILES and InChIs

SMILES:
s1c(nc(c1C=O)Cl)N
Canonical SMILES:
O=Cc1sc(nc1Cl)N
InChI:
InChI=1S/C4H3ClN2OS/c5-3-2(1-8)9-4(6)7-3/h1H,(H2,6,7)
InChIKey:
KJRBYUWRYRRPKN-UHFFFAOYSA-N

Cite this record

CBID:66262 http://www.chembase.cn/molecule-66262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-chloro-1,3-thiazole-5-carbaldehyde
IUPAC Traditional name
2-amino-4-chloro-1,3-thiazole-5-carbaldehyde
Synonyms
2-Amino-4-chlorothiazole-5-carbaldehyde
2-Amino-4-chloro-5-formyl-1,3-thiazole
2-Amino-4-chloro-1,3-thiazole-5-carboxaldehyde 98%
CAS Number
76874-79-8
MDL Number
MFCD00204993
PubChem SID
162032001
PubChem CID
11030154

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.3986435  H Acceptors
H Donor LogD (pH = 5.5) 1.1565069 
LogD (pH = 7.4) 1.156526  Log P 1.1565262 
Molar Refractivity 37.6743 cm3 Polarizability 13.314915 Å3
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Store under Argon/Keep Cold expand Show data source
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
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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