2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 266345
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H9NO3/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H2,10,11)
• InChIKey: HZHZDULNPYDZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: 2,3-dihydro-1,4-benzodioxine-6-carboxamide

Database IDs

• MDL Number: MFCD00462966
• PubChem SID: 164322255
• PubChem CID: 659279

CALCULATED PROPERTIES

• Acid pKa: 14.243279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33701855
• LogD (pH = 7.4): 0.3370187
• Log P: 0.33701864
• Molar Refractivity: 46.0938 cm^3
• Polarizability: 17.513412 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.773

Product Information

• Purity: 95%