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33972-97-3 molecular structure
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1-methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid

ChemBase ID: 18202
Molecular Formular: C7H7NO3
Molecular Mass: 153.13538
Monoisotopic Mass: 153.04259309
SMILES and InChIs

SMILES:
c1(=O)cc(ccn1C)C(=O)O
Canonical SMILES:
OC(=O)c1ccn(c(=O)c1)C
InChI:
InChI=1S/C7H7NO3/c1-8-3-2-5(7(10)11)4-6(8)9/h2-4H,1H3,(H,10,11)
InChIKey:
XUKWOJNDLIOXSC-UHFFFAOYSA-N

Cite this record

CBID:18202 http://www.chembase.cn/molecule-18202.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid
IUPAC Traditional name
1-methyl-2-oxopyridine-4-carboxylic acid
Synonyms
1-Methyl-2-oxo-1,2-dihydro-4-pyridinecarboxylic acid
1-Methyl-2-oxo-1,2-dihydro-pyridine-4-carboxylic acid
1-methyl-2-oxo-1,2-dihydro-4-pyridinecarboxylic acid
1-methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid
CAS Number
33972-97-3
MDL Number
MFCD03701415
PubChem SID
160981509
PubChem CID
819923

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5668533  H Acceptors
H Donor LogD (pH = 5.5) -2.2517266 
LogD (pH = 7.4) -3.6787295  Log P -0.32440817 
Molar Refractivity 38.9412 cm3 Polarizability 14.216352 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
219 - 221°C expand Show data source
Hydrophobicity(logP)
-0.04 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H7NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00106 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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