9-amino-1,2,3,4-tetrahydroacridin-1-one

• ChemBase ID: 160010
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: C1CCc2c(C1=O)c(c1c(n2)cccc1)N
• Canonical SMILES: O=C1CCCc2c1c(N)c1c(n2)cccc1
• InChI: InChI=1S/C13H12N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5H,3,6-7H2,(H2,14,15)
• InChIKey: JUSJJSHTMCPMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-amino-1,2,3,4-tetrahydroacridin-1-one
• IUPAC Traditional name: 9-amino-3,4-dihydro-2H-acridin-1-one
• Synonyms: 9-Amino-3,4-dihydro-1(2H)-acridinone; 9-Amino-3,4-dihydroacridin-1(2H)-one

Database IDs

• CAS Number: 104675-26-5
• PubChem SID: 162254145
• PubChem CID: 184361

CALCULATED PROPERTIES

• Acid pKa: 16.195621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0194565
• LogD (pH = 7.4): 2.0596356
• Log P: 2.1337693
• Molar Refractivity: 62.5246 cm^3
• Polarizability: 24.791483 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Solid
• Melting Point: 228-230°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A604880

Intermediate in the preparation of Mentane.

REFERENCES

• Shutske, G., et al.: Bioorg. Med. Chem. Lett., 2, 865 (1992)