2-(propan-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 119912
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1(cc(nc2c1cccc2)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C13H13NO2/c1-8(2)12-7-10(13(15)16)9-5-3-4-6-11(9)14-12/h3-8H,1-2H3,(H,15,16)
• InChIKey: ZHQZYLFXDJYBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-isopropylquinoline-4-carboxylic acid
• Synonyms: 2-isopropylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 306749-60-0
• MDL Number: MFCD02149543
• PubChem SID: 162108153
• PubChem CID: 4611495

CALCULATED PROPERTIES

• Acid pKa: 3.655507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.237966
• LogD (pH = 7.4): -0.18992288
• Log P: 2.9450514
• Molar Refractivity: 61.0284 cm^3
• Polarizability: 24.729227 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.61

Product Information

• Purity: 95%