2,2,4-trimethyl-1,2-dihydroquinolin-6-yl acetate

• ChemBase ID: 60724
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: C1(=CC(Nc2c1cc(OC(=O)C)cc2)(C)C)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)C(=CC(N2)(C)C)C
• InChI: InChI=1S/C14H17NO2/c1-9-8-14(3,4)15-13-6-5-11(7-12(9)13)17-10(2)16/h5-8,15H,1-4H3
• InChIKey: PDPJYLYRJOHRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,2-dihydroquinolin-6-yl acetate
• IUPAC Traditional name: 2,2,4-trimethyl-1H-quinolin-6-yl acetate
• Synonyms: 2,2,4-Trimethyl-1,2-dihydroquinolin-6-yl acetate

Database IDs

• MDL Number: MFCD00689688
• PubChem SID: 162026465
• PubChem CID: 3103989

CALCULATED PROPERTIES

• Acid pKa: 19.311138
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3910348
• LogD (pH = 7.4): 2.4107172
• Log P: 2.4109743
• Molar Refractivity: 69.5964 cm^3
• Polarizability: 26.04296 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds