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685862-22-0 molecular structure
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4-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)butanoic acid

ChemBase ID: 19348
Molecular Formular: C10H13NO4
Molecular Mass: 211.21452
Monoisotopic Mass: 211.0844579
SMILES and InChIs

SMILES:
c1(=O)n(c(cc(c1)O)C)CCCC(=O)O
Canonical SMILES:
OC(=O)CCCn1c(C)cc(cc1=O)O
InChI:
InChI=1S/C10H13NO4/c1-7-5-8(12)6-9(13)11(7)4-2-3-10(14)15/h5-6,12H,2-4H2,1H3,(H,14,15)
InChIKey:
WGBSTJVDAMNUSH-UHFFFAOYSA-N

Cite this record

CBID:19348 http://www.chembase.cn/molecule-19348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)butanoic acid
IUPAC Traditional name
4-(4-hydroxy-2-methyl-6-oxopyridin-1-yl)butanoic acid
Synonyms
4-(4-hydroxy-6-methyl-2-oxopyridin-1(2H)-yl)butanoic acid
4-(4-Hydroxy-6-methyl-2-oxo-2H-pyridin-1-yl)-butyric acid
CAS Number
685862-22-0
MDL Number
MFCD05256482
PubChem SID
160982655
PubChem CID
54692231

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54692231 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3485007  H Acceptors
H Donor LogD (pH = 5.5) -1.132125 
LogD (pH = 7.4) -2.8873231  Log P 0.04725436 
Molar Refractivity 56.1924 cm3 Polarizability 20.362818 Å3
Polar Surface Area 77.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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