2-methyl-2-(quinolin-3-yl)propanoic acid

• ChemBase ID: 50486
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: C(c1cc2c(nc1)cccc2)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(c1cnc2c(c1)cccc2)(C)C
• InChI: InChI=1S/C13H13NO2/c1-13(2,12(15)16)10-7-9-5-3-4-6-11(9)14-8-10/h3-8H,1-2H3,(H,15,16)
• InChIKey: XOLHEIBNNUGNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(quinolin-3-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(quinolin-3-yl)propanoic acid
• Synonyms: 2-Methyl-2-(3-quinolinyl)propanoic acid

Database IDs

• MDL Number: MFCD13563032
• PubChem SID: 162055249
• PubChem CID: 53409139

CALCULATED PROPERTIES

• Acid pKa: 3.66986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6737573
• LogD (pH = 7.4): -0.022117315
• Log P: 2.2069876
• Molar Refractivity: 60.3624 cm^3
• Polarizability: 24.826607 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false