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147283-74-7 molecular structure
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ethyl 2-(3-amino-2-oxo-1,2-dihydropyridin-1-yl)acetate

ChemBase ID: 243176
Molecular Formular: C9H12N2O3
Molecular Mass: 196.20318
Monoisotopic Mass: 196.08479225
SMILES and InChIs

SMILES:
n1(c(=O)c(ccc1)N)CC(=O)OCC
Canonical SMILES:
CCOC(=O)Cn1cccc(c1=O)N
InChI:
InChI=1S/C9H12N2O3/c1-2-14-8(12)6-11-5-3-4-7(10)9(11)13/h3-5H,2,6,10H2,1H3
InChIKey:
BQWBDOJVEUYSPH-UHFFFAOYSA-N

Cite this record

CBID:243176 http://www.chembase.cn/molecule-243176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(3-amino-2-oxo-1,2-dihydropyridin-1-yl)acetate
IUPAC Traditional name
ethyl 2-(3-amino-2-oxopyridin-1-yl)acetate
Synonyms
ethyl 2-(3-amino-2-oxo-1,2-dihydropyridin-1-yl)acetate
ethyl 2-(3-amino-2-oxopyridin-1(2H)-yl)acetate
CAS Number
147283-74-7
MDL Number
MFCD12407836
PubChem SID
164299086
PubChem CID
10035571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10035571 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.66278857  LogD (pH = 7.4) -0.6627821 
Log P -0.66278195  Molar Refractivity 52.1692 cm3
Polarizability 19.264015 Å3 Polar Surface Area 72.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.096 expand Show data source
Purity
95% expand Show data source
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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