(2E)-3-(quinolin-8-yl)prop-2-enoic acid

• ChemBase ID: 253222
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: C(=C\C(=O)O)/c1c2ncccc2ccc1
• Canonical SMILES: OC(=O)/C=C/c1cccc2c1nccc2
• InChI: InChI=1S/C12H9NO2/c14-11(15)7-6-10-4-1-3-9-5-2-8-13-12(9)10/h1-8H,(H,14,15)/b7-6+
• InChIKey: JIEIJAGBFCDWPA-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(quinolin-8-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(quinolin-8-yl)prop-2-enoic acid
• Synonyms: 3-quinolin-8-ylacrylic acid

Database IDs

• CAS Number: 77377-27-6
• MDL Number: MFCD06205333
• PubChem SID: 164309132
• PubChem CID: 16227703

CALCULATED PROPERTIES

• Acid pKa: 3.6031494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0755734
• LogD (pH = 7.4): -0.6248765
• Log P: 1.6753169
• Molar Refractivity: 56.9812 cm^3
• Polarizability: 22.824293 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 2.126

Product Information

• Purity: 95%