1-[(2-aminoethyl)amino]-6-methyl-9H-xanthen-9-one

• ChemBase ID: 42181
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: c1(=O)c2c(oc3c1ccc(c3)C)cccc2NCCN
• Canonical SMILES: NCCNc1cccc2c1c(=O)c1c(o2)cc(cc1)C
• InChI: InChI=1S/C16H16N2O2/c1-10-5-6-11-14(9-10)20-13-4-2-3-12(18-8-7-17)15(13)16(11)19/h2-6,9,18H,7-8,17H2,1H3
• InChIKey: KTGBLLOMONQARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminoethyl)amino]-6-methyl-9H-xanthen-9-one
• IUPAC Traditional name: 1-[(2-aminoethyl)amino]-6-methylxanthen-9-one
• Synonyms: 1-[(2-Aminoethyl)amino]-6-methyl-9H-xanthen-9-one

Database IDs

• MDL Number: MFCD03425811
• PubChem SID: 162046944
• PubChem CID: 2764305

CALCULATED PROPERTIES

• Acid pKa: 17.79478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1809201
• LogD (pH = 7.4): 0.8181865
• Log P: 2.798856
• Molar Refractivity: 80.0011 cm^3
• Polarizability: 30.099335 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%