9-carboxy-10-methylacridin-10-ium chloride

• ChemBase ID: 163771
• Molecular Formular: C15H12ClNO2
• Molecular Mass: 273.71428
• Monoisotopic Mass: 273.05565631
• SMILES: c1cccc2c1c(c1c([n+]2C)cccc1)C(=O)O.[Cl-]
• Canonical SMILES: OC(=O)c1c2ccccc2[n+](c2c1cccc2)C.[Cl-]
• InChI: InChI=1S/C15H11NO2.ClH/c1-16-12-8-4-2-6-10(12)14(15(17)18)11-7-3-5-9-13(11)16;/h2-9H,1H3;1H
• InChIKey: YFXCENZZYKZMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-carboxy-10-methylacridin-10-ium chloride
• IUPAC Traditional name: 9-carboxy-10-methylacridin-10-ium chloride
• Synonyms: 9-Carboxy-N-methylacridinium Chloride; 9-Carboxy-10-methylacridinium Chloride

Database IDs

• CAS Number: 5132-83-2
• PubChem SID: 162257906
• PubChem CID: 46780180

CALCULATED PROPERTIES

• Acid pKa: 2.9592159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7210569
• LogD (pH = 7.4): -1.721913
• Log P: -1.4924563
• Molar Refractivity: 69.9681 cm^3
• Polarizability: 28.87557 Å^3
• Polar Surface Area: 41.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid