2-hydroxy-4H-chromen-4-one

• ChemBase ID: 3089
• Molecular Formular: C9H6O3
• Molecular Mass: 162.14214
• Monoisotopic Mass: 162.03169405
• SMILES: Oc1cc(=O)c2ccccc2o1
• Canonical SMILES: Oc1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,11H
• InChIKey: OWBBAPRUYLEWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 4-hydroxycoumarin
• Synonyms: 4-Hydroxy-1-Benzopyran-2-One; 4-hydroxycoumarin

Database IDs

• CAS Number: 1076-38-6
• PubChem SID: 160966533; 46508501
• PubChem CID: 54682930; 14101

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.476947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.492888
• LogD (pH = 7.4): -0.112126805
• Log P: 1.8054621
• Molar Refractivity: 52.5666 cm^3
• Polarizability: 16.241867 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.75
• LOG S: -1.66
• Solubility (Water): 3.55e+00 g/l

PROPERTIES

Product Information

• Purity: 98%

DETAILS

DrugBank - DB03410

Drug information: experimental