2-cyclopropylquinoline-4-carboxylic acid

• ChemBase ID: 11022
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(cc(nc2c1cccc2)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C13H11NO2/c15-13(16)10-7-12(8-5-6-8)14-11-4-2-1-3-9(10)11/h1-4,7-8H,5-6H2,(H,15,16)
• InChIKey: HYOFXKNWXLKLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopropylquinoline-4-carboxylic acid
• Synonyms: 2-Cyclopropyl-4-quinolinecarboxylic acid; 2-cyclopropylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 119778-64-2
• MDL Number: MFCD00178252
• PubChem SID: 160974329
• PubChem CID: 275785

CALCULATED PROPERTIES

• Acid pKa: 3.642517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77404726
• LogD (pH = 7.4): -0.653774
• Log P: 2.497702
• Molar Refractivity: 59.2262 cm^3
• Polarizability: 23.993858 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 3.126

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%