[4-(dimethyltriaz-1-en-1-yl)phenyl]arsonic acid hydrochloride

• ChemBase ID: 109894
• Molecular Formular: C8H13AsClN3O3
• Molecular Mass: 309.58172
• Monoisotopic Mass: 308.98613997
• SMILES: Cl.CN(C)/N=N/c1ccc(cc1)[As](=O)(O)O
• Canonical SMILES: CN(/N=N/c1ccc(cc1)[As](=O)(O)O)C.Cl
• InChI: InChI=1S/C8H12AsN3O3.ClH/c1-12(2)11-10-8-5-3-7(4-6-8)9(13,14)15;/h3-6H,1-2H3,(H2,13,14,15);1H
• InChIKey: JLVSIDIEKRCAIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dimethyltriaz-1-en-1-yl)phenyl]arsonic acid hydrochloride
• IUPAC Traditional name: 4-(dimethyltriaz-1-en-1-yl)phenylarsonic acid hydrochloride
• Synonyms: p-DIMETHYLAMINOAZOPHENYLARSONIC ACID HYDROCHLORIDE

Database IDs

• PubChem SID: 162106363
• PubChem CID: 44135830

CALCULATED PROPERTIES

• Acid pKa: 3.3760228
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4746469
• LogD (pH = 7.4): -0.86118484
• Log P: 1.4164
• Molar Refractivity: 54.7845 cm^3
• Polarizability: 22.646791 Å^3
• Polar Surface Area: 85.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212918

MP Biomedicals Rare Chemical collection