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

• ChemBase ID: 231949
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C9H9NO3/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H2,10,11)
• InChIKey: LIQWNOWUUZXEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: 2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid amide

Database IDs

• CAS Number: 33070-04-1
• MDL Number: MFCD00460692
• PubChem SID: 164287859
• PubChem CID: 235328

CALCULATED PROPERTIES

• Acid pKa: 12.96596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36937532
• LogD (pH = 7.4): 0.36937416
• Log P: 0.36937532
• Molar Refractivity: 44.6675 cm^3
• Polarizability: 17.72224 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 0.461

Product Information

• Purity: 95%