2-methylquinoline; sulfuric acid

• ChemBase ID: 104582
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: Cc1ccc2ccccc2n1.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C10H9N.H2O4S/c1-8-6-7-9-4-2-3-5-10(9)11-8;1-5(2,3)4/h2-7H,1H3;(H2,1,2,3,4)
• InChIKey: CMBPXXNFXHKRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinoline; sulfuric acid
• IUPAC Traditional name: quinaldine; sulfuric acid
• Synonyms: 2-Methylquinoline sulfate salt; QUINALDINE SULFATE SALT

Database IDs

• CAS Number: 655-76-5
• PubChem SID: 162091605
• PubChem CID: 12215443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1056225
• LogD (pH = 7.4): 2.2598863
• Log P: 2.2622707
• Molar Refractivity: 44.5708 cm^3
• Polarizability: 18.842726 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02156481

Sulfate Salt