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126909-38-4 molecular structure
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2-methoxy-4-methyl-1,3-thiazole-5-carboxylic acid

ChemBase ID: 123043
Molecular Formular: C6H7NO3S
Molecular Mass: 173.18968
Monoisotopic Mass: 173.01466409
SMILES and InChIs

SMILES:
c1(c(nc(s1)OC)C)C(=O)O
Canonical SMILES:
COc1nc(c(s1)C(=O)O)C
InChI:
InChI=1S/C6H7NO3S/c1-3-4(5(8)9)11-6(7-3)10-2/h1-2H3,(H,8,9)
InChIKey:
NNMGTKSNBXYSER-UHFFFAOYSA-N

Cite this record

CBID:123043 http://www.chembase.cn/molecule-123043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-4-methyl-1,3-thiazole-5-carboxylic acid
IUPAC Traditional name
2-methoxy-4-methyl-1,3-thiazole-5-carboxylic acid
Synonyms
2-methoxy-4-methyl-1,3-thiazole-5-carboxylic acid
2-methoxy-4-methylthiazole-5-carboxylic acid
CAS Number
126909-38-4
MDL Number
MFCD08456936
PubChem SID
162217396
PubChem CID
16494899

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16494899 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0742974  H Acceptors
H Donor LogD (pH = 5.5) -1.3144307 
LogD (pH = 7.4) -2.385074  Log P 1.0800098 
Molar Refractivity 38.8347 cm3 Polarizability 14.938246 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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