6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

• ChemBase ID: 168973
• Molecular Formular: C10H9FO3
• Molecular Mass: 196.1750632
• Monoisotopic Mass: 196.05357237
• SMILES: c1c(cc2c(c1)OC(CC2)C(=O)O)F
• Canonical SMILES: OC(=O)C1CCc2c(O1)ccc(c2)F
• InChI: InChI=1S/C10H9FO3/c11-7-2-4-8-6(5-7)1-3-9(14-8)10(12)13/h2,4-5,9H,1,3H2,(H,12,13)
• InChIKey: ZNJANLXCXMVFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• IUPAC Traditional name: 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• Synonyms: rac-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic Acid; 6-Fluorochromane-2-carboxylic acid

Database IDs

• CAS Number: 129050-20-0; 99199-60-7
• MDL Number: MFCD07778357
• PubChem SID: 162263105
• PubChem CID: 15382843

CALCULATED PROPERTIES

• Acid pKa: 3.2155502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12999983
• LogD (pH = 7.4): -1.3099939
• Log P: 2.1326733
• Molar Refractivity: 46.4781 cm^3
• Polarizability: 17.9238 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 124-129°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - F590990

Nebivolol intermediate.

REFERENCES

• Van de Water, A., et al.: J. Cardiovasc. Pharmacol., 11, 552 (1988)
• McNeely, W., et al.: Drugs, 57, 633 (1988)
• Galetta, F., et al.: Biomed. Pharmacother., 59, 15 (1988)