7,8-dihydroxy-4-phenyl-2H-chromen-2-one

• ChemBase ID: 5677
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: O=c1oc2c(O)c(O)ccc2c(c1)c1ccccc1
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(O)c(cc2)O
• InChI: InChI=1S/C15H10O4/c16-12-7-6-10-11(9-4-2-1-3-5-9)8-13(17)19-15(10)14(12)18/h1-8,16,18H
• InChIKey: JRVIIPJSVKTPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dihydroxy-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7,8-dihydroxy-4-phenylchromen-2-one
• Synonyms: 7,8-dihydroxy-4-phenyl-2H-chromen-2-one; 7,8-Dihydroxy-4-phenylcoumarin; 7,8-二羟基-4-苯基香豆素

Database IDs

• CAS Number: 842-01-3
• MDL Number: MFCD02058070
• PubChem SID: 99444520; 160969104; 24880861
• PubChem CID: 5413034

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.929431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.257826
• LogD (pH = 7.4): 3.1478856
• Log P: 3.2594275
• Molar Refractivity: 79.0631 cm^3
• Polarizability: 26.49703 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.15
• LOG S: -3.49
• Solubility (Water): 8.29e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 190-195 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C15H10O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

DrugBank - DB08049

Drug information: experimental

Sigma Aldrich - 576441

Packaging
1 g in glass bottle