7-methoxy-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 101596
• Molecular Formular: C11H8O5
• Molecular Mass: 220.17822
• Monoisotopic Mass: 220.03717336
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2)C(=O)O
• InChI: InChI=1S/C11H8O5/c1-15-7-3-2-6-4-8(10(12)13)11(14)16-9(6)5-7/h2-5H,1H3,(H,12,13)
• InChIKey: VEEGNDSSWAOLFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 7-methoxy-2-oxochromene-3-carboxylic acid
• Synonyms: 7-methoxy-2-oxo-2H-chromene-3-carboxylic acid; 7-Methoxycoumarin-3-carboxylic acid

Database IDs

• CAS Number: 20300-59-8
• MDL Number: MFCD00452770
• Beilstein Number: 384199
• PubChem SID: 162088843; 24883660
• PubChem CID: 583941

CALCULATED PROPERTIES

• Acid pKa: 2.9793415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2684354
• LogD (pH = 7.4): -2.2640617
• Log P: 1.2129314
• Molar Refractivity: 54.0861 cm^3
• Polarizability: 20.658045 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble; DMF: soluble; DMSO: soluble
• Fluorescence: λex 330 nm; λem 402 nm in 0.1 M Tris pH 9.0

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Purity: ≥97.0% (HPCE); 97%; 98%
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C11H8O5