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209459-11-0 molecular structure
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methyl 2-amino-1,3-benzothiazole-7-carboxylate

ChemBase ID: 68351
Molecular Formular: C9H8N2O2S
Molecular Mass: 208.23702
Monoisotopic Mass: 208.03064851
SMILES and InChIs

SMILES:
s1c(nc2c1c(ccc2)C(=O)OC)N
Canonical SMILES:
COC(=O)c1cccc2c1sc(n2)N
InChI:
InChI=1S/C9H8N2O2S/c1-13-8(12)5-3-2-4-6-7(5)14-9(10)11-6/h2-4H,1H3,(H2,10,11)
InChIKey:
JIASYIASCIMIOB-UHFFFAOYSA-N

Cite this record

CBID:68351 http://www.chembase.cn/molecule-68351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-1,3-benzothiazole-7-carboxylate
IUPAC Traditional name
methyl 2-amino-1,3-benzothiazole-7-carboxylate
Synonyms
Methyl 2-aminobenzo[d]thiazole-7-carboxylate
CAS Number
209459-11-0
MDL Number
MFCD09263762
PubChem SID
162034082
PubChem CID
10910742

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10910742 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.601832  H Acceptors
H Donor LogD (pH = 5.5) 1.9699458 
LogD (pH = 7.4) 1.9722434  Log P 1.9722728 
Molar Refractivity 53.3277 cm3 Polarizability 21.192074 Å3
Polar Surface Area 65.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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