2-ethynylquinoxaline

• ChemBase ID: 236043
• Molecular Formular: C10H6N2
• Molecular Mass: 154.16804
• Monoisotopic Mass: 154.0530982
• SMILES: n1c2c(ncc1C#C)cccc2
• Canonical SMILES: C#Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C10H6N2/c1-2-8-7-11-9-5-3-4-6-10(9)12-8/h1,3-7H
• InChIKey: DSBXCMSDHQSXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynylquinoxaline
• IUPAC Traditional name: 2-ethynylquinoxaline
• Synonyms: 2-ethynylquinoxaline

Database IDs

• MDL Number: MFCD18448164
• PubChem SID: 164291953
• PubChem CID: 10511060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8357548
• LogD (pH = 7.4): 1.8357638
• Log P: 1.8357639
• Molar Refractivity: 42.2507 cm^3
• Polarizability: 18.696457 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%