4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 61745
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C16H19NO4/c1-10-7-17(8-11(2)20-10)9-12-5-16(19)21-15-6-13(18)3-4-14(12)15/h3-6,10-11,18H,7-9H2,1-2H3/t10-,11+
• InChIKey: WEQLMQPMEKVDJT-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-7-hydroxychromen-2-one
• Synonyms: 4-{[cis-2,6-Dimethylmorpholin-4-yl]methyl}-7-hydroxy-2H-chromen-2-one

Database IDs

• MDL Number: MFCD20444434
• PubChem SID: 162027486
• PubChem CID: 5688581

CALCULATED PROPERTIES

• Acid pKa: 7.772065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8358751
• LogD (pH = 7.4): 1.6125686
• Log P: 1.6415411
• Molar Refractivity: 79.2251 cm^3
• Polarizability: 30.689812 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 218 °C; 217-218°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%