N-(3-amino-4-fluorophenyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 255276
• Molecular Formular: C14H11FN2O3
• Molecular Mass: 274.2471432
• Monoisotopic Mass: 274.07537044
• SMILES: C(=O)(Nc1cc(c(cc1)F)N)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C14H11FN2O3/c15-10-3-2-9(6-11(10)16)17-14(18)8-1-4-12-13(5-8)20-7-19-12/h1-6H,7,16H2,(H,17,18)
• InChIKey: COUMSWBMKFQNJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-fluorophenyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(3-amino-4-fluorophenyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(3-amino-4-fluorophenyl)-1,3-benzodioxole-5-carboxamide

Database IDs

• MDL Number: MFCD09048198
• PubChem SID: 164311186
• PubChem CID: 16775765

CALCULATED PROPERTIES

• Acid pKa: 12.415503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.002041
• LogD (pH = 7.4): 2.0021348
• Log P: 2.00214
• Molar Refractivity: 72.2752 cm^3
• Polarizability: 26.272705 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.339

Product Information

• Purity: 95%