4-benzamido-2,5-diethoxybenzene-1-diazonium chloride

• ChemBase ID: 108975
• Molecular Formular: C17H18ClN3O3
• Molecular Mass: 347.79612
• Monoisotopic Mass: 347.10366913
• SMILES: [Cl-].CCOc1cc([N+]#N)c(OCC)cc1NC(=O)c1ccccc1
• Canonical SMILES: CCOc1cc([N+]#N)c(cc1NC(=O)c1ccccc1)OCC.[Cl-]
• InChI: InChI=1S/C17H17N3O3.ClH/c1-3-22-15-11-14(20-18)16(23-4-2)10-13(15)19-17(21)12-8-6-5-7-9-12;/h5-11H,3-4H2,1-2H3;1H
• InChIKey: NZVGQLAXTXOAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzamido-2,5-diethoxybenzene-1-diazonium chloride
• IUPAC Traditional name: 4-benzamido-2,5-diethoxybenzenediazonium chloride
• Synonyms: 4'-AMINO-2',5'-DIETHOXYBENZANILIDE DIAZONIUM CHLORIDE

Database IDs

• CAS Number: 120-00-3
• PubChem SID: 162096149
• PubChem CID: 14094452

CALCULATED PROPERTIES

• Acid pKa: 7.4771132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5157652
• LogD (pH = 7.4): 4.7642384
• Log P: 3.2998974
• Molar Refractivity: 109.6612 cm^3
• Polarizability: 32.983402 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209412

MP Biomedicals Rare Chemical collection