4-hydroxy-7-methoxy-2H-chromen-2-one

• ChemBase ID: 59377
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c1c(cc2c(c1)c(cc(=O)o2)O)OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1)O
• InChI: InChI=1S/C10H8O4/c1-13-6-2-3-7-8(11)5-10(12)14-9(7)4-6/h2-5,11H,1H3
• InChIKey: MJBHLQMPKBMZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-hydroxy-7-methoxychromen-2-one
• Synonyms: 4-Hydroxy-7-methoxy-2H-chromen-2-one; 4-Hydroxy-7-methoxy-2-oxo-2H-chromene; 4-Hydroxy-7-methoxycoumarin; 4-Hydroxy-7-methoxy-2H-chromen-2-one; 7-Methoxy-4-hydroxycoumarin; 4-Hydroxy-7-methoxy-2H-1-benzopyran-2-one; 4-Hydroxy-herniarin

Database IDs

• CAS Number: 17575-15-4
• MDL Number: MFCD00673700
• PubChem SID: 162064140
• PubChem CID: 54691408

CALCULATED PROPERTIES

• Acid pKa: 6.303488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.808826
• LogD (pH = 7.4): -0.24986537
• Log P: 0.8721415
• Molar Refractivity: 49.9041 cm^3
• Polarizability: 18.86507 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO
• Apperance: Pale Pink to Brown Solid
• Melting Point: 241-243°C (dec.); 263-265°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false