N-(3-aminophenyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 255182
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: C(=O)(Nc1cc(N)ccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1cccc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H12N2O3/c15-10-2-1-3-11(7-10)16-14(17)9-4-5-12-13(6-9)19-8-18-12/h1-7H,8,15H2,(H,16,17)
• InChIKey: XJPHMHYWXDGFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(3-aminophenyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(3-aminophenyl)-1,3-benzodioxole-5-carboxamide

Database IDs

• MDL Number: MFCD09049562
• PubChem SID: 164311092
• PubChem CID: 16777112

CALCULATED PROPERTIES

• Acid pKa: 12.937607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8532246
• LogD (pH = 7.4): 1.8593582
• Log P: 1.8594382
• Molar Refractivity: 72.0588 cm^3
• Polarizability: 26.549372 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.114

Product Information

• Purity: 95%