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77479-01-7 molecular structure
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methyl 3-[5-(3-methoxy-3-oxopropyl)pyrazin-2-yl]propanoate

ChemBase ID: 291647
Molecular Formular: C12H16N2O4
Molecular Mass: 252.26644
Monoisotopic Mass: 252.111007
SMILES and InChIs

SMILES:
O=C(OC)CCc1ncc(CCC(=O)OC)nc1
Canonical SMILES:
COC(=O)CCc1ncc(nc1)CCC(=O)OC
InChI:
InChI=1S/C12H16N2O4/c1-17-11(15)5-3-9-7-14-10(8-13-9)4-6-12(16)18-2/h7-8H,3-6H2,1-2H3
InChIKey:
CAVDNRICPLKYEH-UHFFFAOYSA-N

Cite this record

CBID:291647 http://www.chembase.cn/molecule-291647.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[5-(3-methoxy-3-oxopropyl)pyrazin-2-yl]propanoate
IUPAC Traditional name
methyl 3-[5-(3-methoxy-3-oxopropyl)pyrazin-2-yl]propanoate
Synonyms
Dimethyl 3,3'-(pyrazine-2,5-diyl)dipropanoate
CAS Number
77479-01-7
MDL Number
MFCD18433415
PubChem SID
180677178
PubChem CID
606437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231676 Please log in.
Data Source Data ID
PubChem 606437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.25784692  LogD (pH = 7.4) -0.2578451 
Log P -0.2578451  Molar Refractivity 62.252 cm3
Polarizability 24.867968 Å3 Polar Surface Area 78.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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