1-N,2-N-bis(propan-2-yl)benzene-1,2-dicarboxamide

• ChemBase ID: 146607
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: CC(C)NC(=O)c1ccccc1C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1ccccc1C(=O)NC(C)C)C
• InChI: InChI=1S/C14H20N2O2/c1-9(2)15-13(17)11-7-5-6-8-12(11)14(18)16-10(3)4/h5-10H,1-4H3,(H,15,17)(H,16,18)
• InChIKey: WYYLYWSIWFBBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,2-N-bis(propan-2-yl)benzene-1,2-dicarboxamide
• IUPAC Traditional name: 1-N,2-N-diisopropylbenzene-1,2-dicarboxamide
• Synonyms: N,N′-Diisopropylphthalamide; N,N′-二异丙基酞酰胺

Database IDs

• CAS Number: 38228-97-6
• MDL Number: MFCD00274278
• PubChem SID: 162240801; 24868744
• PubChem CID: 853754

CALCULATED PROPERTIES

• Acid pKa: 13.896323
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6686443
• LogD (pH = 7.4): 1.6686444
• Log P: 1.6686445
• Molar Refractivity: 72.343 cm^3
• Polarizability: 27.043566 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-213 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Linear Formula: C6H4-1,2-[CONHCH(CH3)2]2

DETAILS

Sigma Aldrich - 452971

Packaging
5, 25 g in glass bottle