3-(quinolin-2-yl)prop-2-ynoic acid

• ChemBase ID: 240863
• Molecular Formular: C12H7NO2
• Molecular Mass: 197.18948
• Monoisotopic Mass: 197.04767847
• SMILES: C(#Cc1nc2c(cc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C#Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C12H7NO2/c14-12(15)8-7-10-6-5-9-3-1-2-4-11(9)13-10/h1-6H,(H,14,15)
• InChIKey: QKNGSLNSFRMXAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinolin-2-yl)prop-2-ynoic acid
• IUPAC Traditional name: 3-(quinolin-2-yl)prop-2-ynoic acid
• Synonyms: 3-(quinolin-2-yl)prop-2-ynoic acid

Database IDs

• MDL Number: MFCD20347440
• PubChem SID: 164296773
• PubChem CID: 12311929

CALCULATED PROPERTIES

• Acid pKa: 2.0526855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10587909
• LogD (pH = 7.4): -0.79331774
• Log P: 2.0395315
• Molar Refractivity: 51.9976 cm^3
• Polarizability: 21.874132 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%