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162103687 molecular structure
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4-methyl-2-[(propan-2-yl)amino]-1,3-thiazole-5-carboxylic acid

ChemBase ID: 71715
Molecular Formular: C8H12N2O2S
Molecular Mass: 200.25808
Monoisotopic Mass: 200.06194863
SMILES and InChIs

SMILES:
c1(sc(nc1C)NC(C)C)C(=O)O
Canonical SMILES:
CC(Nc1nc(c(s1)C(=O)O)C)C
InChI:
InChI=1S/C8H12N2O2S/c1-4(2)9-8-10-5(3)6(13-8)7(11)12/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKey:
HMEIPWPQQHTZSO-UHFFFAOYSA-N

Cite this record

CBID:71715 http://www.chembase.cn/molecule-71715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2-[(propan-2-yl)amino]-1,3-thiazole-5-carboxylic acid
IUPAC Traditional name
2-(isopropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
Synonyms
2-(Isopropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
2-(isopropylamino)-4-methylthiazole-5-carboxylic acid
PubChem SID
162103687
PubChem CID
9154592

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9154592 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9027152  H Acceptors
H Donor LogD (pH = 5.5) -0.13182552 
LogD (pH = 7.4) -1.7349029  Log P 1.4838423 
Molar Refractivity 51.7327 cm3 Polarizability 18.967472 Å3
Polar Surface Area 62.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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