2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

• ChemBase ID: 231908
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: C(=O)(c1c(N)cccc1)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccccc1N)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H14N2O3/c16-12-4-2-1-3-11(12)15(18)17-10-5-6-13-14(9-10)20-8-7-19-13/h1-6,9H,7-8,16H2,(H,17,18)
• InChIKey: HONKKVPHWICHPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
• IUPAC Traditional name: 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
• Synonyms: 2-Amino-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-benzamide

Database IDs

• MDL Number: MFCD03986474
• PubChem SID: 164287818
• PubChem CID: 2490669

CALCULATED PROPERTIES

• Acid pKa: 11.738036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.399132
• LogD (pH = 7.4): 2.3993156
• Log P: 2.3993373
• Molar Refractivity: 77.2493 cm^3
• Polarizability: 28.390259 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.359

Product Information

• Purity: 95%