(4-{2-[4-(dimethylamino)phenyl]diazen-1-yl}phenyl)arsonic acid

• ChemBase ID: 278327
• Molecular Formular: C14H16AsN3O3
• Molecular Mass: 349.21674
• Monoisotopic Mass: 349.04076239
• SMILES: [As](=O)(c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)(O)O
• Canonical SMILES: CN(c1ccc(cc1)/N=N/c1ccc(cc1)[As](=O)(O)O)C
• InChI: InChI=1S/C14H16AsN3O3/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19,20)21/h3-10H,1-2H3,(H2,19,20,21)
• InChIKey: VESQGSDAHXGDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{2-[4-(dimethylamino)phenyl]diazen-1-yl}phenyl)arsonic acid
• IUPAC Traditional name: 4-{2-[4-(dimethylamino)phenyl]diazen-1-yl}phenylarsonic acid
• Synonyms: (4-{2-[4-(dimethylamino)phenyl]diazen-1-yl}phenyl)arsonic acid

Database IDs

• MDL Number: MFCD00053291
• PubChem SID: 164334237
• PubChem CID: 94822

CALCULATED PROPERTIES

• Acid pKa: 3.1747115
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6095161
• LogD (pH = 7.4): 1.2181473
• Log P: 2.6681485
• Molar Refractivity: 80.794 cm^3
• Polarizability: 31.771778 Å^3
• Polar Surface Area: 85.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.373

Product Information

• Purity: 95%