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206555-77-3 molecular structure
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methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate

ChemBase ID: 29875
Molecular Formular: C11H10N2O2S
Molecular Mass: 234.2743
Monoisotopic Mass: 234.04629857
SMILES and InChIs

SMILES:
c1c(ccc(c1)c1csc(n1)N)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(cc1)c1csc(n1)N
InChI:
InChI=1S/C11H10N2O2S/c1-15-10(14)8-4-2-7(3-5-8)9-6-16-11(12)13-9/h2-6H,1H3,(H2,12,13)
InChIKey:
FKEIGGWJRUYGHR-UHFFFAOYSA-N

Cite this record

CBID:29875 http://www.chembase.cn/molecule-29875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
IUPAC Traditional name
methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
Synonyms
Methyl 4-(2-aminothiazol-4-yl)benzoate
Methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
4-(2-Amino-thiazol-4-yl)-benzoic acid methyl ester
CAS Number
206555-77-3
MDL Number
MFCD03030162
PubChem SID
160993182
PubChem CID
2060012

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2060012 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.693169  H Acceptors
H Donor LogD (pH = 5.5) 2.5087113 
LogD (pH = 7.4) 2.5237203  Log P 2.5239153 
Molar Refractivity 62.2296 cm3 Polarizability 24.601152 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
239 - 241°C expand Show data source
Partition Coefficient
0.567 expand Show data source
Hydrophobicity(logP)
2.312 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
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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