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7210-76-6 molecular structure
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2-amino-4-methyl-1,3-thiazol-5-yl propanoate

ChemBase ID: 295424
Molecular Formular: C7H10N2O2S
Molecular Mass: 186.2315
Monoisotopic Mass: 186.04629857
SMILES and InChIs

SMILES:
CCC(=O)Oc1c(nc(s1)N)C
Canonical SMILES:
Cc1nc(sc1OC(=O)CC)N
InChI:
InChI=1S/C7H10N2O2S/c1-3-5(10)11-6-4(2)9-7(8)12-6/h3H2,1-2H3,(H2,8,9)
InChIKey:
MDLLJERWTRIZAK-UHFFFAOYSA-N

Cite this record

CBID:295424 http://www.chembase.cn/molecule-295424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-methyl-1,3-thiazol-5-yl propanoate
IUPAC Traditional name
2-amino-4-methyl-1,3-thiazol-5-yl propanoate
Synonyms
2-Amino-4-methylthiazole-5-carboxylic acid ethyl ester
Ethyl 2-amino-4-methylthiazole-5-carboxylate
2-氨基-4-甲基噻唑-5-甲酸乙酯
CAS Number
7210-76-6
MDL Number
MFCD00123414
PubChem SID
180680955
PubChem CID
13699720

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 13699720 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.7174  H Acceptors
H Donor LogD (pH = 5.5) 1.0892196 
LogD (pH = 7.4) 1.0924839  Log P 1.0925256 
Molar Refractivity 44.9508 cm3 Polarizability 17.383532 Å3
Polar Surface Area 65.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172-176°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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