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25947-13-1 molecular structure
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ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate

ChemBase ID: 57715
Molecular Formular: C12H12N2O3
Molecular Mass: 232.23528
Monoisotopic Mass: 232.08479225
SMILES and InChIs

SMILES:
n1c(c2c(c(=O)[nH]1)cccc2)CC(=O)OCC
Canonical SMILES:
CCOC(=O)Cc1n[nH]c(=O)c2c1cccc2
InChI:
InChI=1S/C12H12N2O3/c1-2-17-11(15)7-10-8-5-3-4-6-9(8)12(16)14-13-10/h3-6H,2,7H2,1H3,(H,14,16)
InChIKey:
XBIOFKSFKYRIIX-UHFFFAOYSA-N

Cite this record

CBID:57715 http://www.chembase.cn/molecule-57715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate
IUPAC Traditional name
ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
Synonyms
Ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate
ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate
CAS Number
25947-13-1
MDL Number
MFCD00024142
PubChem SID
162062478
PubChem CID
348622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 348622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.049595  H Acceptors
H Donor LogD (pH = 5.5) 1.2299616 
LogD (pH = 7.4) 1.2298783  Log P 1.2299646 
Molar Refractivity 61.8581 cm3 Polarizability 23.158115 Å3
Polar Surface Area 67.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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