3-(quinolin-4-yl)propanoic acid

• ChemBase ID: 277171
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: C(=O)(CCc1c2c(ncc1)cccc2)O
• Canonical SMILES: OC(=O)CCc1ccnc2c1cccc2
• InChI: InChI=1S/C12H11NO2/c14-12(15)6-5-9-7-8-13-11-4-2-1-3-10(9)11/h1-4,7-8H,5-6H2,(H,14,15)
• InChIKey: IWJZVWBVDNIJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinolin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(quinolin-4-yl)propanoic acid
• Synonyms: 3-(quinolin-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD01570452
• PubChem SID: 164333081
• PubChem CID: 264736

CALCULATED PROPERTIES

• Acid pKa: 3.7935905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0808501
• LogD (pH = 7.4): -0.5802293
• Log P: 1.4236099
• Molar Refractivity: 55.8879 cm^3
• Polarizability: 22.983492 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.79

Product Information

• Purity: 95%