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4027-39-8 molecular structure
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ethyl 2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

ChemBase ID: 816192
Molecular Formular: C9H13NO3
Molecular Mass: 183.20442
Monoisotopic Mass: 183.08954328
SMILES and InChIs

SMILES:
N1C(=C(CCC1=O)C(=O)OCC)C
Canonical SMILES:
CC1=C(CCC(=O)N1)C(=O)OCC
InChI:
InChI=1S/C9H13NO3/c1-3-13-9(12)7-4-5-8(11)10-6(7)2/h3-5H2,1-2H3,(H,10,11)
InChIKey:
XGEZXMADLSVPPY-UHFFFAOYSA-N

Cite this record

CBID:816192 http://www.chembase.cn/molecule-816192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
IUPAC Traditional name
ethyl 2-methyl-6-oxo-4,5-dihydro-1H-pyridine-3-carboxylate
Synonyms
ETHYL 1,4,5,6-TETRAHYDRO-2-METHYL-6-OXOPYRIDINE-3-CARBOXYLATE
CAS Number
4027-39-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40072 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40072 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.889167  H Acceptors
H Donor LogD (pH = 5.5) 0.12036699 
LogD (pH = 7.4) 0.120365754  Log P 0.120367005 
Molar Refractivity 48.288 cm3 Polarizability 18.354876 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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