2-ethyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase ID: 57017
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: c1ccc2c(c1)c(c1c(n2)CCC(C1)CC)C(=O)O
• Canonical SMILES: CCC1CCc2c(C1)c(C(=O)O)c1c(n2)cccc1
• InChI: InChI=1S/C16H17NO2/c1-2-10-7-8-14-12(9-10)15(16(18)19)11-5-3-4-6-13(11)17-14/h3-6,10H,2,7-9H2,1H3,(H,18,19)
• InChIKey: UMZDTQJCQBRJLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: 2-ethyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• Synonyms: 2-Ethyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD01924172
• PubChem SID: 162061780
• PubChem CID: 2758903

CALCULATED PROPERTIES

• Acid pKa: 3.7833946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9277563
• LogD (pH = 7.4): 0.49602014
• Log P: 3.4787335
• Molar Refractivity: 73.4435 cm^3
• Polarizability: 29.44897 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false