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112539-08-9 molecular structure
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2-amino-1,3-thiazole-4-carboxylic acid hydrobromide

ChemBase ID: 52786
Molecular Formular: C4H5BrN2O2S
Molecular Mass: 225.0637
Monoisotopic Mass: 223.92551041
SMILES and InChIs

SMILES:
s1c(nc(c1)C(=O)O)N.Br
Canonical SMILES:
Nc1nc(cs1)C(=O)O.Br
InChI:
InChI=1S/C4H4N2O2S.BrH/c5-4-6-2(1-9-4)3(7)8;/h1H,(H2,5,6)(H,7,8);1H
InChIKey:
DZRNWHJFOOMUGU-UHFFFAOYSA-N

Cite this record

CBID:52786 http://www.chembase.cn/molecule-52786.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1,3-thiazole-4-carboxylic acid hydrobromide
IUPAC Traditional name
2-amino-1,3-thiazole-4-carboxylic acid hydrobromide
Synonyms
2-Aminothiazole-4-carboxylic acid hydrobromide
2-Amino-4-thiazolecarboxylic acid hydrobromide
2-氨基-噻唑-4-甲酸氢溴酸盐
CAS Number
112539-08-9
MDL Number
MFCD02677963
PubChem SID
24882766
162057549
PubChem CID
16217717

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217717 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0523114  H Acceptors
H Donor LogD (pH = 5.5) -1.0531721 
LogD (pH = 7.4) -2.6689665  Log P 0.31588343 
Molar Refractivity 32.3243 cm3 Polarizability 11.801071 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
171-181 °C(lit.) expand Show data source
Storage Warning
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 expand Show data source
Safety Statements
26-36 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
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C4H4N2O2S · HBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 636282 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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