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3260-44-4 molecular structure
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4-oxo-3,4-dihydrophthalazine-1-carboxylic acid

ChemBase ID: 12939
Molecular Formular: C9H6N2O3
Molecular Mass: 190.15554
Monoisotopic Mass: 190.03784206
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(=O)[nH]nc2C(=O)O
Canonical SMILES:
OC(=O)c1n[nH]c(=O)c2c1cccc2
InChI:
InChI=1S/C9H6N2O3/c12-8-6-4-2-1-3-5(6)7(9(13)14)10-11-8/h1-4H,(H,11,12)(H,13,14)
InChIKey:
YHNOBCUFJJRVOP-UHFFFAOYSA-N

Cite this record

CBID:12939 http://www.chembase.cn/molecule-12939.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
IUPAC Traditional name
4-oxo-3H-phthalazine-1-carboxylic acid
Synonyms
4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
4-Oxo-3,4-dihydro-phthalazine-1-carboxylic acid
CAS Number
3260-44-4
MDL Number
MFCD00524727
MFCD01097575
PubChem SID
160976246
PubChem CID
776855

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3018458  H Acceptors
H Donor LogD (pH = 5.5) -2.2375724 
LogD (pH = 7.4) -2.723355  Log P 0.79462826 
Molar Refractivity 47.7912 cm3 Polarizability 17.433985 Å3
Polar Surface Area 78.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230 - 232°C expand Show data source
Partition Coefficient
0.977 expand Show data source
Hydrophobicity(logP)
0.643 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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