N-(3,4-dihydro-2H-1-benzopyran-4-yl)-2-fluoropyridine-4-carboxamide

• ChemBase ID: 236343
• Molecular Formular: C15H13FN2O2
• Molecular Mass: 272.2743232
• Monoisotopic Mass: 272.09610589
• SMILES: C(=O)(NC1c2c(OCC1)cccc2)c1cc(ncc1)F
• Canonical SMILES: Fc1nccc(c1)C(=O)NC1CCOc2c1cccc2
• InChI: InChI=1S/C15H13FN2O2/c16-14-9-10(5-7-17-14)15(19)18-12-6-8-20-13-4-2-1-3-11(12)13/h1-5,7,9,12H,6,8H2,(H,18,19)
• InChIKey: MDYTWNCHWITGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-4-yl)-2-fluoropyridine-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-4-yl)-2-fluoropyridine-4-carboxamide
• Synonyms: N-(3,4-dihydro-2H-1-benzopyran-4-yl)-2-fluoropyridine-4-carboxamide

Database IDs

• MDL Number: MFCD22196570
• PubChem SID: 164292253
• PubChem CID: 61294920

CALCULATED PROPERTIES

• Acid pKa: 13.56369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8815259
• LogD (pH = 7.4): 1.8815258
• Log P: 1.8815261
• Molar Refractivity: 72.7497 cm^3
• Polarizability: 27.021135 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.162

Product Information

• Purity: 95%