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

• ChemBase ID: 54609
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: C(=O)(c1c(N)cccc1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccccc1N)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H12N2O3/c15-11-4-2-1-3-10(11)14(17)16-9-5-6-12-13(7-9)19-8-18-12/h1-7H,8,15H2,(H,16,17)
• InChIKey: JSRJQMPXDZBFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2H-1,3-benzodioxol-5-yl)benzamide
• IUPAC Traditional name: 2-amino-N-(2H-1,3-benzodioxol-5-yl)benzamide
• Synonyms: 2-amino-N-(benzo[d][1,3]dioxol-5-yl)benzamide; 2-Amino-N-(2H-1,3-benzodioxol-5-yl)benzamide; 2-Amino-N-benzo[1,3]dioxol-5-yl-benzamide

Database IDs

• CAS Number: 571158-97-9
• MDL Number: MFCD04606709
• PubChem SID: 162059372
• PubChem CID: 851898

CALCULATED PROPERTIES

• Acid pKa: 11.608598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5092335
• LogD (pH = 7.4): 2.5094101
• Log P: 2.509438
• Molar Refractivity: 72.0588 cm^3
• Polarizability: 26.550112 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 114 °C; 113-114°C; 85 - 87°C
• Hydrophobicity(logP): 2.0

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%