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42972-13-4 molecular structure
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1,4-dioxo-1,2,3,4-tetrahydrophthalazine-6-carboxylic acid

ChemBase ID: 114867
Molecular Formular: C9H6N2O4
Molecular Mass: 206.15494
Monoisotopic Mass: 206.03275668
SMILES and InChIs

SMILES:
c12c(c(=O)[nH][nH]c1=O)ccc(c2)C(=O)O
Canonical SMILES:
OC(=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O
InChI:
InChI=1S/C9H6N2O4/c12-7-5-2-1-4(9(14)15)3-6(5)8(13)11-10-7/h1-3H,(H,10,12)(H,11,13)(H,14,15)
InChIKey:
FXXJJBDOKNNGQF-UHFFFAOYSA-N

Cite this record

CBID:114867 http://www.chembase.cn/molecule-114867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dioxo-1,2,3,4-tetrahydrophthalazine-6-carboxylic acid
IUPAC Traditional name
1,4-dioxo-2,3-dihydrophthalazine-6-carboxylic acid
Synonyms
1,4-Dioxo-1,2,3,4-tetrahydro-phthalazine-6-carboxylic acid
1,4-dioxo-1,2,3,4-tetrahydrophthalazine-6-carboxylic acid
CAS Number
42972-13-4
MDL Number
MFCD06371360
PubChem SID
162100378
PubChem CID
309056

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 309056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5433373  H Acceptors
H Donor LogD (pH = 5.5) -2.1770253 
LogD (pH = 7.4) -3.5890365  Log P -0.22705173 
Molar Refractivity 49.871 cm3 Polarizability 17.795807 Å3
Polar Surface Area 95.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
250 - 252°C expand Show data source
Partition Coefficient
0.262 expand Show data source
Hydrophobicity(logP)
0.501 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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