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136539-01-0 molecular structure
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ethyl 2-amino-5-chloro-1,3-thiazole-4-carboxylate

ChemBase ID: 117365
Molecular Formular: C6H7ClN2O2S
Molecular Mass: 206.64998
Monoisotopic Mass: 205.99167615
SMILES and InChIs

SMILES:
c1(c(sc(n1)N)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1nc(sc1Cl)N
InChI:
InChI=1S/C6H7ClN2O2S/c1-2-11-5(10)3-4(7)12-6(8)9-3/h2H2,1H3,(H2,8,9)
InChIKey:
JILQJAVCOAVWCC-UHFFFAOYSA-N

Cite this record

CBID:117365 http://www.chembase.cn/molecule-117365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-5-chloro-1,3-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 2-amino-5-chloro-1,3-thiazole-4-carboxylate
Synonyms
2-Amino-5-chloro-thiazole-4-carboxylic acid ethyl ester
CAS Number
136539-01-0
MDL Number
MFCD08704623
PubChem SID
162102729
PubChem CID
21780304

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2158-0249 external link Add to cart Please log in.
Data Source Data ID
PubChem 21780304 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.934336  H Acceptors
H Donor LogD (pH = 5.5) 1.8035119 
LogD (pH = 7.4) 1.8035382  Log P 1.8035386 
Molar Refractivity 45.8067 cm3 Polarizability 17.688442 Å3
Polar Surface Area 65.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.7 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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