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499771-09-4 molecular structure
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methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate

ChemBase ID: 85725
Molecular Formular: C12H15N3O2S
Molecular Mass: 265.3314
Monoisotopic Mass: 265.08849774
SMILES and InChIs

SMILES:
s1c(c(N)c(c1N1CCCCC1)C#N)C(=O)OC
Canonical SMILES:
COC(=O)c1sc(c(c1N)C#N)N1CCCCC1
InChI:
InChI=1S/C12H15N3O2S/c1-17-12(16)10-9(14)8(7-13)11(18-10)15-5-3-2-4-6-15/h2-6,14H2,1H3
InChIKey:
AMEIYXKGIMEQBV-UHFFFAOYSA-N

Cite this record

CBID:85725 http://www.chembase.cn/molecule-85725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate
IUPAC Traditional name
methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate
Synonyms
methyl 3-amino-4-cyano-5-piperidinothiophene-2-carboxylate
Methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate
CAS Number
499771-09-4
MDL Number
MFCD00105183
PubChem SID
162072841
PubChem CID
2819895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2819895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.44525  H Acceptors
H Donor LogD (pH = 5.5) 2.6911805 
LogD (pH = 7.4) 2.6911805  Log P 2.6911805 
Molar Refractivity 71.1257 cm3 Polarizability 26.063892 Å3
Polar Surface Area 79.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
183-185°C expand Show data source
Storage Warning
Harmful expand Show data source
Purity
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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