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

• ChemBase ID: 12873
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c1cc2c(cc1C)c(c1c(n2)CCCC1)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/h6-8H,2-5H2,1H3,(H,17,18)
• InChIKey: ZLAJPSWHTFQIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: 2-methyl-5,6,7,8-tetrahydroacridine-9-carboxylic acid
• Synonyms: 7-Methyl-1,2,3,4-tetrahydro-acridine-9-carboxylic acid; 7-Methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD00681031
• PubChem SID: 160976180
• PubChem CID: 752870

CALCULATED PROPERTIES

• Acid pKa: 3.8443093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7225357
• LogD (pH = 7.4): 0.28280455
• Log P: 3.2029133
• Molar Refractivity: 69.3351 cm^3
• Polarizability: 27.52374 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.127
• Hydrophobicity(logP): 4.254

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%