N-(2H-1,3-benzodioxol-5-ylmethyl)-2-cyanoacetamide

• ChemBase ID: 36910
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1cc(cc2c1OCO2)CNC(=O)CC#N
• Canonical SMILES: N#CCC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H10N2O3/c12-4-3-11(14)13-6-8-1-2-9-10(5-8)16-7-15-9/h1-2,5H,3,6-7H2,(H,13,14)
• InChIKey: PUFRJEPXMFFFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-cyanoacetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-cyanoacetamide
• Synonyms: N-(1,3-Benzodioxol-5-ylmethyl)-2-cyanoacetamide

Database IDs

• CAS Number: 341953-72-8
• MDL Number: MFCD01345888
• PubChem SID: 161000217
• PubChem CID: 4342112

CALCULATED PROPERTIES

• Acid pKa: 8.380472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49071476
• LogD (pH = 7.4): 0.44922873
• Log P: 0.49127164
• Molar Refractivity: 55.0655 cm^3
• Polarizability: 21.261084 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%