3-(quinolin-2-yl)propanoic acid

• ChemBase ID: 246814
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1c2c(ccc1CCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C12H11NO2/c14-12(15)8-7-10-6-5-9-3-1-2-4-11(9)13-10/h1-6H,7-8H2,(H,14,15)
• InChIKey: PBXJDATXARPDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinolin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(quinolin-2-yl)propanoic acid
• Synonyms: 3-quinolin-2-ylpropanoic acid

Database IDs

• CAS Number: 39111-94-9
• MDL Number: MFCD06655354
• PubChem SID: 164302724
• PubChem CID: 264313

CALCULATED PROPERTIES

• Acid pKa: 3.631733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9958382
• LogD (pH = 7.4): -0.7306553
• Log P: 1.5686612
• Molar Refractivity: 55.4641 cm^3
• Polarizability: 22.983717 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.79

Product Information

• Purity: 95%