N-(2H-1,3-benzodioxol-5-yl)formamide

• ChemBase ID: 241591
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c12cc(NC=O)ccc1OCO2
• Canonical SMILES: O=CNc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H7NO3/c10-4-9-6-1-2-7-8(3-6)12-5-11-7/h1-4H,5H2,(H,9,10)
• InChIKey: SHZVFELFDIDUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)formamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)formamide
• Synonyms: N-(2H-1,3-benzodioxol-5-yl)formamide

Database IDs

• MDL Number: MFCD21121151
• PubChem SID: 164297501
• PubChem CID: 22666910

CALCULATED PROPERTIES

• Acid pKa: 15.266293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78549093
• LogD (pH = 7.4): 0.78549093
• Log P: 0.78549093
• Molar Refractivity: 42.1974 cm^3
• Polarizability: 15.879345 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.259

Product Information

• Purity: 95%