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

• ChemBase ID: 10897
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c12c(c3c(nc1CCC(C2)C)cccc3)C(=O)O
• Canonical SMILES: CC1CCc2c(C1)c(C(=O)O)c1c(n2)cccc1
• InChI: InChI=1S/C15H15NO2/c1-9-6-7-13-11(8-9)14(15(17)18)10-4-2-3-5-12(10)16-13/h2-5,9H,6-8H2,1H3,(H,17,18)
• InChIKey: ZKCKKMVBVAVEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• Synonyms: 2-Methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid; 2-Methyl-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Database IDs

• CAS Number: 247571-77-3
• MDL Number: MFCD01542218
• PubChem SID: 160974204
• PubChem CID: 2771941

CALCULATED PROPERTIES

• Acid pKa: 3.7837043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4832486
• LogD (pH = 7.4): 0.05147453
• Log P: 3.0338674
• Molar Refractivity: 68.8425 cm^3
• Polarizability: 27.603893 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.274

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%