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

• ChemBase ID: 76569
• Molecular Formular: C12H18BrNO
• Molecular Mass: 272.18142
• Monoisotopic Mass: 271.0571762
• SMILES: N1c2c(cc(cc2)O)C(CC1(C)C)C.Br
• Canonical SMILES: Oc1ccc2c(c1)C(C)CC(N2)(C)C.Br
• InChI: InChI=1S/C12H17NO.BrH/c1-8-7-12(2,3)13-11-5-4-9(14)6-10(8)11;/h4-6,8,13-14H,7H2,1-3H3;1H
• InChIKey: YSQPQXZAINTNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-6-ol hydrobromide
• IUPAC Traditional name: 2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-ol hydrobromide
• Synonyms: 1,2,3,4-Tetrahydro-2,2,4-trimethylquinolin-8-ol hydrobromide; 6-Hydroxy-1,2,3,4-tetrahydro-2,2,4-trimethylquinoline hydrobromide

Database IDs

• MDL Number: MFCD09028967
• PubChem SID: 162041473
• PubChem CID: 44118576

CALCULATED PROPERTIES

• Acid pKa: 10.397034
• 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