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

• ChemBase ID: 14122
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: c1(c2c(nc3c1cccc3)CCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCCCc2nc2c1cccc2
• InChI: InChI=1S/C14H13NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H,16,17)
• InChIKey: JYVPWMIZRISTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: 1,2,3,4-tetrahydroacridine-9-carboxylic acid
• Synonyms: 1,2,3,4-Tetrahydro-9-acridinecarboxylic acid; 1,2,3,4-tetrahydroacridine-9-carboxylic acid

Database IDs

• CAS Number: 38186-54-8
• MDL Number: MFCD00134441
• PubChem SID: 160977429
• PubChem CID: 96891

CALCULATED PROPERTIES

• Acid pKa: 3.7879217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.196955
• LogD (pH = 7.4): -0.2352662
• Log P: 2.7426767
• Molar Refractivity: 64.2939 cm^3
• Polarizability: 25.759182 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false