2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-6-ol

• ChemBase ID: 60651
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1c2c(C(CC1(C)C)C)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)C(C)CC(N2)(C)C
• InChI: InChI=1S/C12H17NO/c1-8-7-12(2,3)13-11-5-4-9(14)6-10(8)11/h4-6,8,13-14H,7H2,1-3H3
• InChIKey: WYUZAQKIFRPZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-6-ol
• IUPAC Traditional name: 2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-ol
• Synonyms: 2,2,4-trimethyl-1,2,3,4-tetrahydro-6-quinolinol; 2,2,4-Trimethyl-1,2,3,4-tetrahydroquinolin-6-ol

Database IDs

• CAS Number: 61855-46-7
• MDL Number: MFCD00224924
• PubChem SID: 162026392
• PubChem CID: 4429726

CALCULATED PROPERTIES

• Acid pKa: 5.8450637
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8745278
• LogD (pH = 7.4): 2.5857134
• Log P: 2.6110866
• Molar Refractivity: 59.7489 cm^3
• Polarizability: 22.31849 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