6-ethynylquinoxaline

• ChemBase ID: 92538
• Molecular Formular: C10H6N2
• Molecular Mass: 154.16804
• Monoisotopic Mass: 154.0530982
• SMILES: n1ccnc2cc(ccc12)C#C
• Canonical SMILES: C#Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C10H6N2/c1-2-8-3-4-9-10(7-8)12-6-5-11-9/h1,3-7H
• InChIKey: QSYDWUWZZBZOCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethynylquinoxaline
• IUPAC Traditional name: 6-ethynylquinoxaline
• Synonyms: 6-ethynylquinoxaline; (Quinoxalin-6-yl)acetylene; 6-Ethynylquinoxaline 97%

Database IDs

• CAS Number: 442517-33-1
• MDL Number: MFCD08435845
• PubChem SID: 162079236
• PubChem CID: 18525704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4498537
• LogD (pH = 7.4): 1.4499129
• Log P: 1.4499136
• Molar Refractivity: 42.6227 cm^3
• Polarizability: 18.691307 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 97%