2-[methyl(nitroso)amino]benzene-1,4-diol

• ChemBase ID: 153111
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: CN(c1cc(ccc1O)O)N=O
• Canonical SMILES: CN(c1cc(O)ccc1O)N=O
• InChI: InChI=1S/C7H8N2O3/c1-9(8-12)6-4-5(10)2-3-7(6)11/h2-4,10-11H,1H3
• InChIKey: HCJOLYFWJWJPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(nitroso)amino]benzene-1,4-diol
• IUPAC Traditional name: 2-[methyl(nitroso)amino]benzene-1,4-diol
• Synonyms: 1,4-Dihydroxy-N-methyl-N-nitroso-aniline; 2-(Methylnitrosoamino)-1,4-benzenediol; 2-(N-methyl-N-nitroso)-hydro-quinone; Dephostatin

Database IDs

• CAS Number: 151606-30-3
• MDL Number: MFCD00467665
• PubChem SID: 24278389; 162247251
• PubChem CID: 5353574

CALCULATED PROPERTIES

• Acid pKa: 8.652804
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0891383
• LogD (pH = 7.4): 1.0659792
• Log P: 1.0894417
• Molar Refractivity: 43.7899 cm^3
• Polarizability: 15.630479 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble22 mg/mL; H2O: insoluble
• Apperance: light yellow solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... PTPRCAP(5790)

Product Information

• Purity: >98% (HPLC)
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C7H8N2O3

DETAILS

Sigma Aldrich - D8065

Biochem/physiol Actions
CD45-associated protein tyrosine phosphatase inhibitor.