6-methylquinoline; sulfuric acid

• ChemBase ID: 293233
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: Cc1ccc2ncccc2c1.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C10H9N.H2O4S/c1-8-4-5-10-9(7-8)3-2-6-11-10;1-5(2,3)4/h2-7H,1H3;(H2,1,2,3,4)
• InChIKey: NBWMTAGNNSSNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylquinoline; sulfuric acid
• IUPAC Traditional name: 6-methylquinoline; sulfuric acid
• Synonyms: 6-Methylquinoline sulfate

Database IDs

• CAS Number: 61255-60-5
• MDL Number: MFCD11504983
• PubChem SID: 180678764
• PubChem CID: 54759027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5855634
• LogD (pH = 7.4): 2.6435251
• Log P: 2.644322
• Molar Refractivity: 45.0205 cm^3
• Polarizability: 18.842707 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%