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688064-14-4 molecular structure
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2-amino-5-methyl-1,3-thiazole-4-carboxylic acid

ChemBase ID: 71650
Molecular Formular: C5H6N2O2S
Molecular Mass: 158.17834
Monoisotopic Mass: 158.01499844
SMILES and InChIs

SMILES:
s1c(c(nc1N)C(=O)O)C
Canonical SMILES:
Nc1sc(c(n1)C(=O)O)C
InChI:
InChI=1S/C5H6N2O2S/c1-2-3(4(8)9)7-5(6)10-2/h1H3,(H2,6,7)(H,8,9)
InChIKey:
BAANOAVDEBKXEY-UHFFFAOYSA-N

Cite this record

CBID:71650 http://www.chembase.cn/molecule-71650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-methyl-1,3-thiazole-4-carboxylic acid
IUPAC Traditional name
2-amino-5-methyl-1,3-thiazole-4-carboxylic acid
Synonyms
2-Amino-5-methyl-1,3-thiazole-4-carboxylic acid
2-Amino-5-methylthiazole-4-carboxylic acid
CAS Number
688064-14-4
PubChem SID
162103726
PubChem CID
1512698

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4379194  H Acceptors
H Donor LogD (pH = 5.5) -0.57859206 
LogD (pH = 7.4) -2.1023943  Log P 0.54569095 
Molar Refractivity 37.3806 cm3 Polarizability 13.529004 Å3
Polar Surface Area 76.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download 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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