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162214405 molecular structure
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(2S)-2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid

ChemBase ID: 120052
Molecular Formular: C9H11NO4
Molecular Mass: 197.18794
Monoisotopic Mass: 197.06880784
SMILES and InChIs

SMILES:
n1(c(=O)cc(cc1C)O)[C@H](C(=O)O)C
Canonical SMILES:
OC(=O)[C@@H](n1c(C)cc(cc1=O)O)C
InChI:
InChI=1S/C9H11NO4/c1-5-3-7(11)4-8(12)10(5)6(2)9(13)14/h3-4,6,11H,1-2H3,(H,13,14)/t6-/m0/s1
InChIKey:
FKYJREKCAWKWJX-LURJTMIESA-N

Cite this record

CBID:120052 http://www.chembase.cn/molecule-120052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid
IUPAC Traditional name
(2S)-2-(4-hydroxy-2-methyl-6-oxopyridin-1-yl)propanoic acid
Synonyms
(S)-2-(4-hydroxy-6-methyl-2-oxopyridin-1(2H)-yl)propanoic acid
PubChem SID
162214405
PubChem CID
54727684

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54727684 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7789195  H Acceptors
H Donor LogD (pH = 5.5) -1.6323223 
LogD (pH = 7.4) -3.190297  Log P 0.09034466 
Molar Refractivity 51.2319 cm3 Polarizability 18.540998 Å3
Polar Surface Area 77.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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