3-(quinolin-4-yl)prop-2-enoic acid

• ChemBase ID: 276541
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: C(=C\C(=O)O)/c1c2c(ncc1)cccc2
• Canonical SMILES: OC(=O)/C=C/c1ccnc2c1cccc2
• InChI: InChI=1S/C12H9NO2/c14-12(15)6-5-9-7-8-13-11-4-2-1-3-10(9)11/h1-8H,(H,14,15)
• InChIKey: GDCNAOKZXWMIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinolin-4-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(quinolin-4-yl)prop-2-enoic acid
• Synonyms: 3-(quinolin-4-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD00137153
• PubChem SID: 164332451
• PubChem CID: 6065941

CALCULATED PROPERTIES

• Acid pKa: 4.061426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2192042
• LogD (pH = 7.4): -0.48048142
• Log P: 1.5222294
• Molar Refractivity: 56.9812 cm^3
• Polarizability: 22.822943 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 2.126

Product Information

• Purity: 95%