(2E)-3-(quinoxalin-2-yl)prop-2-enoic acid

• ChemBase ID: 232354
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: n1c2c(ncc1/C=C/C(=O)O)cccc2
• Canonical SMILES: OC(=O)/C=C/c1cnc2c(n1)cccc2
• InChI: InChI=1S/C11H8N2O2/c14-11(15)6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-7H,(H,14,15)/b6-5+
• InChIKey: QJNZVVWLYVQBPQ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(quinoxalin-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(quinoxalin-2-yl)prop-2-enoic acid
• Synonyms: 3-Quinoxalin-2-yl-acrylic acid

Database IDs

• CAS Number: 1593-24-4
• MDL Number: MFCD03002884
• PubChem SID: 164288264
• PubChem CID: 1549954

CALCULATED PROPERTIES

• Acid pKa: 3.9807954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1620917
• LogD (pH = 7.4): -1.4775546
• Log P: 1.6955799
• Molar Refractivity: 54.0052 cm^3
• Polarizability: 21.920912 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.379

Product Information

• Purity: 95%