2,3-dihydro-1,4-benzodioxine-5-carboxamide

• ChemBase ID: 83191
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: O1c2c(cccc2OCC1)C(=O)N
• Canonical SMILES: NC(=O)c1cccc2c1OCCO2
• InChI: InChI=1S/C9H9NO3/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H2,10,11)
• InChIKey: OIYLTYTXMKZKCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-5-carboxamide
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-5-carboxamide
• Synonyms: 2,3-Dihydrobenzo[b][1,4]dioxine-5-carboxamide; 2,3-Dihydro-1,4-benzodioxine-5-carboxamide

Database IDs

• CAS Number: 349550-81-8
• MDL Number: MFCD03659722; MFCD11053918
• PubChem SID: 162070310
• PubChem CID: 2779845

CALCULATED PROPERTIES

• Acid pKa: 13.339879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33701852
• LogD (pH = 7.4): 0.3370191
• Log P: 0.33701864
• Molar Refractivity: 46.0938 cm^3
• Polarizability: 17.515991 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 97%