1-(cyclooctylamino)-6-methyl-9H-xanthen-9-one

• ChemBase ID: 42442
• Molecular Formular: C22H25NO2
• Molecular Mass: 335.4394
• Monoisotopic Mass: 335.18852905
• SMILES: c12c(=O)c3c(oc1cccc2NC1CCCCCCC1)cc(cc3)C
• Canonical SMILES: Cc1ccc2c(c1)oc1c(c2=O)c(ccc1)NC1CCCCCCC1
• InChI: InChI=1S/C22H25NO2/c1-15-12-13-17-20(14-15)25-19-11-7-10-18(21(19)22(17)24)23-16-8-5-3-2-4-6-9-16/h7,10-14,16,23H,2-6,8-9H2,1H3
• InChIKey: YUEGXTWMGCEDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclooctylamino)-6-methyl-9H-xanthen-9-one
• IUPAC Traditional name: 1-(cyclooctylamino)-6-methylxanthen-9-one
• Synonyms: 1-(Cyclooctylamino)-6-methyl-9H-xanthen-9-one

Database IDs

• MDL Number: MFCD03425817
• PubChem SID: 162047205
• PubChem CID: 2764418

CALCULATED PROPERTIES

• Acid pKa: 17.763033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.283349
• LogD (pH = 7.4): 6.2842364
• Log P: 6.2842474
• Molar Refractivity: 102.2675 cm^3
• Polarizability: 38.907986 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 126 - 129 °C; 126-129°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%