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111042-89-8 molecular structure
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methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate

ChemBase ID: 28471
Molecular Formular: C9H8N2O2S
Molecular Mass: 208.23702
Monoisotopic Mass: 208.03064851
SMILES and InChIs

SMILES:
c1(sc2c(c1N)cccn2)C(=O)OC
Canonical SMILES:
COC(=O)c1sc2c(c1N)cccn2
InChI:
InChI=1S/C9H8N2O2S/c1-13-9(12)7-6(10)5-3-2-4-11-8(5)14-7/h2-4H,10H2,1H3
InChIKey:
STCNNBXPNILVDE-UHFFFAOYSA-N

Cite this record

CBID:28471 http://www.chembase.cn/molecule-28471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate
Synonyms
Methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate
2-(Methoxycarbonyl)thieno[2,3-b]pyridin-3-amine
3-Amino-2-(methoxycarbonyl)thieno[2,3-b]pyridine
CAS Number
111042-89-8
MDL Number
MFCD00174679
PubChem SID
160991778
PubChem CID
2820896

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9560406  LogD (pH = 7.4) 1.9560505 
Log P 1.9560506  Molar Refractivity 53.7036 cm3
Polarizability 20.534634 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
191 - 193°C expand Show data source
198 - 200 °C expand Show data source
Partition Coefficient
1.207 expand Show data source
Hydrophobicity(logP)
2.179 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>97% expand Show data source
95% expand Show data source
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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