6-ethynyl-2-methylquinoline

• ChemBase ID: 243685
• Molecular Formular: C12H9N
• Molecular Mass: 167.20656
• Monoisotopic Mass: 167.07349929
• SMILES: n1c2c(cc(C#C)cc2)ccc1C
• Canonical SMILES: C#Cc1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C12H9N/c1-3-10-5-7-12-11(8-10)6-4-9(2)13-12/h1,4-8H,2H3
• InChIKey: RUBMXVASWPYMLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethynyl-2-methylquinoline
• IUPAC Traditional name: 6-ethynyl-2-methylquinoline
• Synonyms: 6-ethynyl-2-methylquinoline

Database IDs

• MDL Number: MFCD11655762
• PubChem SID: 164299595
• PubChem CID: 50998807

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2418756
• LogD (pH = 7.4): 2.4104514
• Log P: 2.413106
• Molar Refractivity: 49.7431 cm^3
• Polarizability: 21.405771 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.798

Product Information

• Purity: 95%