7-hydroxy-4-(morpholin-4-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 61758
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CN1CCOCC1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2CN1CCOCC1
• InChI: InChI=1S/C14H15NO4/c16-11-1-2-12-10(7-14(17)19-13(12)8-11)9-15-3-5-18-6-4-15/h1-2,7-8,16H,3-6,9H2
• InChIKey: LLQWUZKGZZNBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(morpholin-4-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-(morpholin-4-ylmethyl)chromen-2-one
• Synonyms: 7-Hydroxy-4-(morpholin-4-ylmethyl)-2H-chromen-2-one

Database IDs

• MDL Number: MFCD00868668
• PubChem SID: 162027499
• PubChem CID: 5490061

CALCULATED PROPERTIES

• Acid pKa: 7.7509346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5031727
• LogD (pH = 7.4): 0.8158355
• Log P: 0.8889409
• Molar Refractivity: 70.3875 cm^3
• Polarizability: 27.016474 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 142 °C; 139-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%