(2E)-3-(quinolin-6-yl)prop-2-enoic acid

• ChemBase ID: 258836
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: C(=O)(/C=C/c1cc2c(nccc2)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc2c(c1)cccn2
• InChI: InChI=1S/C12H9NO2/c14-12(15)6-4-9-3-5-11-10(8-9)2-1-7-13-11/h1-8H,(H,14,15)/b6-4+
• InChIKey: OYENPJNMULTOEZ-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(quinolin-6-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(quinolin-6-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(quinolin-6-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD06227803
• PubChem SID: 164314746
• PubChem CID: 16777715

CALCULATED PROPERTIES

• Acid pKa: 3.6669738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.007426
• LogD (pH = 7.4): -0.62629586
• Log P: 1.4053236
• Molar Refractivity: 56.9812 cm^3
• Polarizability: 22.821358 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 2.126

Product Information

• Purity: 95%