7-hydroxy-4-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 61759
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CN1CCCC1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2CN1CCCC1
• InChI: InChI=1S/C14H15NO3/c16-11-3-4-12-10(9-15-5-1-2-6-15)7-14(17)18-13(12)8-11/h3-4,7-8,16H,1-2,5-6,9H2
• InChIKey: UJVZAUBWPMKTOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-(pyrrolidin-1-ylmethyl)chromen-2-one
• Synonyms: 7-Hydroxy-4-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one

Database IDs

• MDL Number: MFCD20444441
• PubChem SID: 162027500
• PubChem CID: 8475506

CALCULATED PROPERTIES

• Acid pKa: 7.494002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8985023
• LogD (pH = 7.4): 0.68360776
• Log P: 0.8138596
• Molar Refractivity: 68.854 cm^3
• Polarizability: 26.306633 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%