Home > Compound List > Compound details
127828-88-0 molecular structure
click picture or here to close

2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetic acid

ChemBase ID: 24937
Molecular Formular: C16H12N2O3
Molecular Mass: 280.27808
Monoisotopic Mass: 280.08479225
SMILES and InChIs

SMILES:
n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)O
Canonical SMILES:
OC(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
InChI:
InChI=1S/C16H12N2O3/c19-14(20)10-18-16(21)13-9-5-4-8-12(13)15(17-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)
InChIKey:
GYXUGIHFRFKEMD-UHFFFAOYSA-N

Cite this record

CBID:24937 http://www.chembase.cn/molecule-24937.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetic acid
IUPAC Traditional name
(1-oxo-4-phenylphthalazin-2-yl)acetic acid
Synonyms
(1-oxo-4-phenyl-2(1H)-phthalazinyl)acetic acid
(1-Oxo-4-phenylphthalazin-2(1H)-yl)acetic acid
CAS Number
127828-88-0
MDL Number
MFCD00227458
PubChem SID
160988244
PubChem CID
819382

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 819382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3821545  H Acceptors
H Donor LogD (pH = 5.5) 0.33337915 
LogD (pH = 7.4) -0.9690588  Log P 2.438399 
Molar Refractivity 77.1503 cm3 Polarizability 28.773605 Å3
Polar Surface Area 69.97 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle