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4815-29-6 molecular structure
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ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

ChemBase ID: 21521
Molecular Formular: C10H13NO2S
Molecular Mass: 211.28072
Monoisotopic Mass: 211.06669966
SMILES and InChIs

SMILES:
c1(c(sc2c1CCC2)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c(N)sc2c1CCC2
InChI:
InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3
InChIKey:
BOJXCJDYZJSPMZ-UHFFFAOYSA-N

Cite this record

CBID:21521 http://www.chembase.cn/molecule-21521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
IUPAC Traditional name
ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
Synonyms
2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester
Ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]-thiophene-3-carboxylate
ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CAS Number
4815-29-6
MDL Number
MFCD00102063
PubChem SID
160984828
PubChem CID
264105

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.614271  H Acceptors
H Donor LogD (pH = 5.5) 3.2411678 
LogD (pH = 7.4) 3.2411678  Log P 3.2411678 
Molar Refractivity 56.6173 cm3 Polarizability 21.069084 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90 - 92°C expand Show data source
Hydrophobicity(logP)
3.405 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
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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