2,2,4-trimethyl-1,2-dihydroquinolin-6-ol

• ChemBase ID: 60650
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: C1(=CC(Nc2c1cc(cc2)O)(C)C)C
• Canonical SMILES: Oc1ccc2c(c1)C(=CC(N2)(C)C)C
• InChI: InChI=1S/C12H15NO/c1-8-7-12(2,3)13-11-5-4-9(14)6-10(8)11/h4-7,13-14H,1-3H3
• InChIKey: QSINDHMECZQCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,2-dihydroquinolin-6-ol
• IUPAC Traditional name: 2,2,4-trimethyl-1H-quinolin-6-ol
• Synonyms: 2,2,4-trimethyl-1,2-dihydro-6-quinolinol; 2,2,4-Trimethyl-1,2-dihydroquinolin-6-ol

Database IDs

• CAS Number: 72107-05-2
• MDL Number: MFCD00193033
• PubChem SID: 162026391
• PubChem CID: 599799

CALCULATED PROPERTIES

• Acid pKa: 10.342879
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1989315
• LogD (pH = 7.4): 2.4937027
• Log P: 2.5001478
• Molar Refractivity: 60.4449 cm^3
• Polarizability: 22.234657 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false