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4572-79-6 molecular structure
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3-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)propanoic acid

ChemBase ID: 113713
Molecular Formular: C7H8N2O4
Molecular Mass: 184.14942
Monoisotopic Mass: 184.04840675
SMILES and InChIs

SMILES:
n1([nH]c(=O)ccc1=O)CCC(=O)O
Canonical SMILES:
OC(=O)CCn1[nH]c(=O)ccc1=O
InChI:
InChI=1S/C7H8N2O4/c10-5-1-2-6(11)9(8-5)4-3-7(12)13/h1-2H,3-4H2,(H,8,10)(H,12,13)
InChIKey:
PJMGVDKZHXIURV-UHFFFAOYSA-N

Cite this record

CBID:113713 http://www.chembase.cn/molecule-113713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)propanoic acid
IUPAC Traditional name
3-(3,6-dioxo-2H-pyridazin-1-yl)propanoic acid
Synonyms
3-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)propanoic acid
3-(3,6-Dioxo-3,6-dihydro-2H-pyridazin-1-yl)-propionic acid
CAS Number
4572-79-6
MDL Number
MFCD04113983
MFCD05884966
PubChem SID
162098992
PubChem CID
543990

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 543990 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9683073  H Acceptors
H Donor LogD (pH = 5.5) -2.815225 
LogD (pH = 7.4) -4.4526057  Log P -1.2752885 
Molar Refractivity 42.3321 cm3 Polarizability 15.808021 Å3
Polar Surface Area 86.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
219 - 221°C expand Show data source
Partition Coefficient
-1.045 expand Show data source
Hydrophobicity(logP)
-0.12 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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