3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid

• ChemBase ID: 309319
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: n1(c(=O)cccc1C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C9H11NO3/c1-7-3-2-4-8(11)10(7)6-5-9(12)13/h2-4H,5-6H2,1H3,(H,12,13)
• InChIKey: SWTAGRJNYYLGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-methyl-6-oxopyridin-1-yl)propanoic acid
• Synonyms: 3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanoic acid

Database IDs

• CAS Number: 859296-04-1
• MDL Number: MFCD11911382

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.95439917
• LogD (pH = 7.4): -2.7139204
• Log P: 0.15760672
• Molar Refractivity: 49.5451 cm^3
• Polarizability: 17.864101 Å^3
• Polar Surface Area: 57.61 Å^2