2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase ID: 228848
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: c12c(c3c(nc1CCC(C2)C(CC)(C)C)cccc3)C(=O)O
• Canonical SMILES: CCC(C1CCc2c(C1)c(C(=O)O)c1c(n2)cccc1)(C)C
• InChI: InChI=1S/C19H23NO2/c1-4-19(2,3)12-9-10-16-14(11-12)17(18(21)22)13-7-5-6-8-15(13)20-16/h5-8,12H,4,9-11H2,1-3H3,(H,21,22)
• InChIKey: CSIGYJLDIGJVPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• Synonyms: 2-(1,1-Dimethyl-propyl)-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD03150789
• PubChem SID: 164284758
• PubChem CID: 5004878

CALCULATED PROPERTIES

• Acid pKa: 3.7827604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9592662
• LogD (pH = 7.4): 1.5276077
• Log P: 4.5109777
• Molar Refractivity: 87.0682 cm^3
• Polarizability: 34.985386 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.13

Product Information

• Purity: 95%