2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-8-ol

• ChemBase ID: 76568
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1c2c(cccc2O)C(CC1(C)C)C
• Canonical SMILES: CC1CC(C)(C)Nc2c1cccc2O
• InChI: InChI=1S/C12H17NO/c1-8-7-12(2,3)13-11-9(8)5-4-6-10(11)14/h4-6,8,13-14H,7H2,1-3H3
• InChIKey: HMBHFDWNPXCSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61855-47-8
• MDL Number: MFCD03410239
• PubChem SID: 162041472
• PubChem CID: 3684642

CALCULATED PROPERTIES

• Acid pKa: 10.322934
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4079392
• LogD (pH = 7.4): 2.6067746
• Log P: 2.6110866
• Molar Refractivity: 59.7489 cm^3
• Polarizability: 22.3206 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant