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167280-87-7 molecular structure
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methyl 3-amino-4,5-dihydrothiophene-2-carboxylate

ChemBase ID: 113576
Molecular Formular: C6H9NO2S
Molecular Mass: 159.20616
Monoisotopic Mass: 159.03539953
SMILES and InChIs

SMILES:
C1(=C(N)CCS1)C(=O)OC
Canonical SMILES:
COC(=O)C1=C(N)CCS1
InChI:
InChI=1S/C6H9NO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3,7H2,1H3
InChIKey:
DPYPWIVLRCXERW-UHFFFAOYSA-N

Cite this record

CBID:113576 http://www.chembase.cn/molecule-113576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-4,5-dihydrothiophene-2-carboxylate
IUPAC Traditional name
methyl 3-amino-4,5-dihydrothiophene-2-carboxylate
Synonyms
methyl 3-amino-4,5-dihydrothiophene-2-carboxylate
CAS Number
167280-87-7
MDL Number
MFCD01570139
PubChem SID
162098434
PubChem CID
717296

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F1386-0087 external link Add to cart Please log in.
Data Source Data ID
PubChem 717296 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.43621287  LogD (pH = 7.4) -0.43340054 
Log P -0.43336457  Molar Refractivity 42.4572 cm3
Polarizability 15.834047 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.517 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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