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76981-71-0 molecular structure
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ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ChemBase ID: 26271
Molecular Formular: C12H17NO2S
Molecular Mass: 239.33388
Monoisotopic Mass: 239.09799979
SMILES and InChIs

SMILES:
c1(c(sc2c1CCC(C2)C)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c(N)sc2c1CCC(C2)C
InChI:
InChI=1S/C12H17NO2S/c1-3-15-12(14)10-8-5-4-7(2)6-9(8)16-11(10)13/h7H,3-6,13H2,1-2H3
InChIKey:
WSOISFMHBFFWRQ-UHFFFAOYSA-N

Cite this record

CBID:26271 http://www.chembase.cn/molecule-26271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
IUPAC Traditional name
ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Synonyms
Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CAS Number
76981-71-0
MDL Number
MFCD00638882
PubChem SID
160989578
PubChem CID
2788860

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.594631  H Acceptors
H Donor LogD (pH = 5.5) 3.9727554 
LogD (pH = 7.4) 3.9727554  Log P 3.9727554 
Molar Refractivity 65.7669 cm3 Polarizability 24.732521 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
109 - 111°C expand Show data source
Partition Coefficient
2.426 expand Show data source
Hydrophobicity(logP)
4.483 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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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