CAS 3719-45-7|1-methyl-6-oxopyridine-3-carboxylic acid|1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid|1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid|1,6-Dihydro-1-methyl-6-oxo-3-pyridine...

General Information

Structure

Molecular Formula

C₇H₇NO₃

Molecular Mass

153.13538

Exact Mass

153.04259309

Charge

InChI

InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)

InChIKey

RGZCKPXTNJAWMR-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1ccc(=O)n(c1)C

Isomeric Smiles

c1(cn(c(=O)cc1)C)C(=O)O

Calculated Properties

JChem

Acid pKa

3.5533063

H Acceptors

H Donor

LogD (pH = 5.5)

-2.2647798

LogD (pH = 7.4)

-3.6831782

Log P

-0.32440817

Molar Refractivity

38.9412

Polarizability

14.216352

Polar Surface Area

57.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

1-methyl-6-oxopyridine-3-carboxylic acid

Synonyms

1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid1,6-Dihydro-1-methyl-6-oxo-3-pyridinecarboxylic acidNudifloric acid1-Methyl-6-pyridone-3-carboxylic Acid1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acidNudifloric AcidMethyl-6-oxo-1,6-dihydropyridine-3-carboxylic Acid1-Methylpyridin-2-one-5-carboxylic Acid1,6-Dihydro-1-methyl-6-oxo-3-pyridinecarboxylic Acid

IUPAC name

1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID