7-phenoxy-1,2,3,4,9,10-hexahydroacridin-9-one

• ChemBase ID: 242656
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: c12c(=O)c3c([nH]c1CCCC2)ccc(c3)Oc1ccccc1
• Canonical SMILES: O=c1c2CCCCc2[nH]c2c1cc(cc2)Oc1ccccc1
• InChI: InChI=1S/C19H17NO2/c21-19-15-8-4-5-9-17(15)20-18-11-10-14(12-16(18)19)22-13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2,(H,20,21)
• InChIKey: RXKPXDOWWLSZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-phenoxy-1,2,3,4,9,10-hexahydroacridin-9-one
• IUPAC Traditional name: 2-phenoxy-6,7,8,10-tetrahydro-5H-acridin-9-one
• Synonyms: 7-phenoxy-1,2,3,4,9,10-hexahydroacridin-9-one

Database IDs

• MDL Number: MFCD22566079
• PubChem SID: 164298566
• PubChem CID: 14029105

CALCULATED PROPERTIES

• Acid pKa: 11.651092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.551205
• LogD (pH = 7.4): 4.5511823
• Log P: 4.5512056
• Molar Refractivity: 88.7585 cm^3
• Polarizability: 33.044384 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 319 - 321°C
• Hydrophobicity(logP): 3.952

Product Information

• Purity: 95%