sodium 4-methyl-2-oxo-2H-chromen-7-olate

• ChemBase ID: 103624
• Molecular Formular: C10H7NaO3
• Molecular Mass: 198.15055
• Monoisotopic Mass: 198.02928837
• SMILES: [Na+].Cc1cc(=O)oc2c1ccc([O-])c2
• Canonical SMILES: [O-]c1ccc2c(c1)oc(=O)cc2C.[Na+]
• InChI: InChI=1S/C10H8O3.Na/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;/h2-5,11H,1H3;/q;+1/p-1
• InChIKey: JGMQHDNPUCPRQE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-methyl-2-oxo-2H-chromen-7-olate
• IUPAC Traditional name: potassium 4-methyl-2-oxochromen-7-olate; sodium 4-methyl-2-oxochromen-7-olate
• Synonyms: β-Methylumbelliferone; 7-Hydroxy-4-methylcoumarin; 4-METHYLUMBELLIFERONE; 4-Methylumbelliferone sodium salt; 7-羟基-4-甲基香豆素; β-甲基伞形酮; 4-甲基伞形酮 钠盐

Database IDs

• CAS Number: 5980-33-6
• EC Number: 227-790-1
• MDL Number: MFCD00069856
• PubChem SID: 162090410; 24896658
• PubChem CID: 3364573

CALCULATED PROPERTIES

• Acid pKa: 7.8000727
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7770318
• LogD (pH = 7.4): 1.6347547
• Log P: 1.7791889
• Molar Refractivity: 58.3618 cm^3
• Polarizability: 17.885778 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow crystalline
• Melting Point: > 280°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: GN7570000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~98%; ≥98% (HPLC)

DETAILS

MP Biomedicals - 02152475

Yellow crystals.
Sodium Salt
Purity: ~98%