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67899-00-7 molecular structure
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2-amino-4-methyl-1,3-thiazole-5-carboxylic acid

ChemBase ID: 16818
Molecular Formular: C5H6N2O2S
Molecular Mass: 158.17834
Monoisotopic Mass: 158.01499844
SMILES and InChIs

SMILES:
c1(c(nc(s1)N)C)C(=O)O
Canonical SMILES:
Nc1nc(c(s1)C(=O)O)C
InChI:
InChI=1S/C5H6N2O2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H2,6,7)(H,8,9)
InChIKey:
QCVFVGONDMKXEE-UHFFFAOYSA-N

Cite this record

CBID:16818 http://www.chembase.cn/molecule-16818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-methyl-1,3-thiazole-5-carboxylic acid
IUPAC Traditional name
2-amino-4-methyl-1,3-thiazole-5-carboxylic acid
Synonyms
2-Amino-4-methylthiazole-5-carboxylic acid
5-Carboxy-4-methyl-1,3-thiazol-2-amine
2-Amino-4-methyl-1,3-thiazole-5-carboxylic acid
2-Amino-4-methyl-thiazole-5-carboxylic acid
2-amino-4-methylthiazole-5-carboxylic acid
2-氨基-4-甲基噻唑-5-羧酸
CAS Number
67899-00-7
MDL Number
MFCD01853938
PubChem SID
160980125
PubChem CID
832243

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.039926  H Acceptors
H Donor LogD (pH = 5.5) -1.2052163 
LogD (pH = 7.4) -2.8071072  Log P 0.10925138 
Molar Refractivity 37.0719 cm3 Polarizability 13.528721 Å3
Polar Surface Area 76.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
166-170 °C expand Show data source
Partition Coefficient
0.468 expand Show data source
Hydrophobicity(logP)
0.568 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C5H6N2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 722375 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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