(2Z)-3-(3-hydroxyquinoxalin-2-yl)prop-2-enoic acid

• ChemBase ID: 241024
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: n1c(c(nc2c1cccc2)/C=C\C(=O)O)O
• Canonical SMILES: OC(=O)/C=C\c1nc2ccccc2nc1O
• InChI: InChI=1S/C11H8N2O3/c14-10(15)6-5-9-11(16)13-8-4-2-1-3-7(8)12-9/h1-6H,(H,13,16)(H,14,15)/b6-5-
• InChIKey: HMYGHKLPRIZCFM-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(3-hydroxyquinoxalin-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(3-hydroxyquinoxalin-2-yl)prop-2-enoic acid
• Synonyms: (2Z)-3-(3-hydroxyquinoxalin-2-yl)acrylic acid

Database IDs

• CAS Number: 91135-67-0
• MDL Number: MFCD06363531
• PubChem SID: 164296934
• PubChem CID: 2554781

CALCULATED PROPERTIES

• Acid pKa: 3.2271433
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27933747
• LogD (pH = 7.4): -1.4568295
• Log P: 1.8748379
• Molar Refractivity: 56.2996 cm^3
• Polarizability: 22.531267 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.0

Product Information

• Purity: 95%