2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase ID: 57018
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: c1ccc2c(c1)c(c1c(n2)CCC(C1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c2CC(CCc2nc2c1cccc2)C(C)(C)C
• InChI: InChI=1S/C18H21NO2/c1-18(2,3)11-8-9-15-13(10-11)16(17(20)21)12-6-4-5-7-14(12)19-15/h4-7,11H,8-10H2,1-3H3,(H,20,21)
• InChIKey: OLFUQJZKMJBHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• Synonyms: 2-tert-Butyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid; 2-tert-Butyl-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD01923983
• PubChem SID: 162061781
• PubChem CID: 2757337

CALCULATED PROPERTIES

• Acid pKa: 3.782771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5146997
• LogD (pH = 7.4): 1.0830399
• Log P: 4.066399
• Molar Refractivity: 82.4672 cm^3
• Polarizability: 33.139744 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.601

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%