3,6-diamino-9,10-dihydroacridin-9-one

• ChemBase ID: 90927
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: [nH]1c2c(ccc(c2)N)c(=O)c2c1cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)[nH]c1c(c2=O)ccc(c1)N
• InChI: InChI=1S/C13H11N3O/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13(9)17/h1-6H,14-15H2,(H,16,17)
• InChIKey: KKKYRANCRKCGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diamino-9,10-dihydroacridin-9-one
• IUPAC Traditional name: 3,6-diamino-10H-acridin-9-one
• Synonyms: 3,6-Diamino-9,10-dihydro-9-oxoacridine; 3,6-Diaminoacridin-9(10H)-one; 3,6-Diamino-9-acridone; 3,6-Diamino-9(10H)-acridone

Database IDs

• CAS Number: 42832-87-1
• PubChem SID: 162077631
• PubChem CID: 4614743

CALCULATED PROPERTIES

• Acid pKa: 16.737822
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5347595
• LogD (pH = 7.4): 2.5413425
• Log P: 2.541427
• Molar Refractivity: 68.4625 cm^3
• Polarizability: 24.663061 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Light Brown Solid
• Melting Point: >300(dec.)°C; >300°C dec.

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful/Irritant/Store at -20°C