Home > Compound List > Compound details
22131-51-7 molecular structure
click picture or here to close

5-amino-3-methyl-1,2-thiazole-4-carboxylic acid

ChemBase ID: 114849
Molecular Formular: C5H6N2O2S
Molecular Mass: 158.17834
Monoisotopic Mass: 158.01499844
SMILES and InChIs

SMILES:
c1(c(snc1C)N)C(=O)O
Canonical SMILES:
OC(=O)c1c(N)snc1C
InChI:
InChI=1S/C5H6N2O2S/c1-2-3(5(8)9)4(6)10-7-2/h6H2,1H3,(H,8,9)
InChIKey:
AQBUEVXOULPURO-UHFFFAOYSA-N

Cite this record

CBID:114849 http://www.chembase.cn/molecule-114849.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-3-methyl-1,2-thiazole-4-carboxylic acid
IUPAC Traditional name
5-amino-3-methyl-1,2-thiazole-4-carboxylic acid
Synonyms
5-Amino-3-methyl-isothiazole-4-carboxylic acid
5-amino-3-methylisothiazole-4-carboxylic acid
CAS Number
22131-51-7
MDL Number
MFCD06376749
PubChem SID
162099887
PubChem CID
152440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 152440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8397112  H Acceptors
H Donor LogD (pH = 5.5) -1.0768852 
LogD (pH = 7.4) -2.5636833  Log P -0.2973736 
Molar Refractivity 37.707 cm3 Polarizability 13.530432 Å3
Polar Surface Area 76.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
158 - 160°C expand Show data source
Partition Coefficient
0.637 expand Show data source
Hydrophobicity(logP)
0.623 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle