7-hydroxy-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2H-chromen-2-one

• ChemBase ID: 61757
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C16H19NO4/c18-10-11-3-5-17(6-4-11)9-12-7-16(20)21-15-8-13(19)1-2-14(12)15/h1-2,7-8,11,18-19H,3-6,9-10H2
• InChIKey: JOKJIQGQZNJJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}chromen-2-one
• Synonyms: 7-hydroxy-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2H-chromen-2-one; 7-Hydroxy-4-{[4-(hydroxymethyl)piperidin-1-yl]-methyl}-2H-chromen-2-one

Database IDs

• MDL Number: MFCD20444440
• PubChem SID: 162027498
• PubChem CID: 56828263

CALCULATED PROPERTIES

• Acid pKa: 7.3829494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2369686
• LogD (pH = 7.4): 0.2975427
• Log P: 0.33414498
• Molar Refractivity: 79.8553 cm^3
• Polarizability: 30.618427 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C; 64-66°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%