methyl 6-fluoro-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylate

• ChemBase ID: 168975
• Molecular Formular: C11H9FO4
• Molecular Mass: 224.1851632
• Monoisotopic Mass: 224.04848699
• SMILES: c1c(cc2c(c1)OC(CC2=O)C(=O)OC)F
• Canonical SMILES: COC(=O)C1CC(=O)c2c(O1)ccc(c2)F
• InChI: InChI=1S/C11H9FO4/c1-15-11(14)10-5-8(13)7-4-6(12)2-3-9(7)16-10/h2-4,10H,5H2,1H3
• InChIKey: WEEDYQYJCQNIPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-fluoro-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylate
• IUPAC Traditional name: methyl 6-fluoro-4-oxo-2,3-dihydro-1-benzopyran-2-carboxylate
• Synonyms: Methyl 6-Fluoro-3,4-dihydro--4-oxo-2H-1-benzopyran-2-carboxylate; rac-6-Fluoro-3,4-dihydro-4-oxo-2H-1-benzopyran-2-carboxylic Acid Methyl Ester

Database IDs

• CAS Number: 134102-10-6
• PubChem SID: 162263107
• PubChem CID: 24271780

CALCULATED PROPERTIES

• Acid pKa: 10.898976
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2900977
• LogD (pH = 7.4): 1.2899618
• Log P: 1.2900994
• Molar Refractivity: 51.8797 cm^3
• Polarizability: 20.116615 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - F591000

Intermediate in the preparation of hydroxylated Nebivolol metabolites.