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

• ChemBase ID: 84121
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: o1c(=O)cc(c2c1cc(cc2)O)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C15H10O3/c16-11-6-7-12-13(10-4-2-1-3-5-10)9-15(17)18-14(12)8-11/h1-9,16H
• InChIKey: IVJMJRRORVMRJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-phenylchromen-2-one
• Synonyms: 7-hydroxy-4-phenyl-2H-chromen-2-one; 7-HYDROXY-4-PHENYLCOUMARIN; 7-Hydroxy-4-phenylcoumarin; 7-羟基-4-苯基香豆素

Database IDs

• CAS Number: 2555-30-8
• MDL Number: MFCD00024080
• PubChem SID: 162071237; 24880862
• PubChem CID: 5357479

CALCULATED PROPERTIES

• Acid pKa: 7.7182965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9103904
• LogD (pH = 7.4): 2.7439086
• Log P: 2.912993
• Molar Refractivity: 77.0822 cm^3
• Polarizability: 25.884212 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-252 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: mouse ... Maoa(17161)rat ... Aldh1a2(116676)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H10O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05201625

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 576468

Packaging
1 g in glass bottle