N-(3,4-dihydroxyphenyl)(2H3)acetamide

• ChemBase ID: 170067
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(ccc(cc1O)NC(=O)C)O
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)O)O
• InChI: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10)
• InChIKey: IPFBMHOMTSBTSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydroxyphenyl)(^2H₃)acetamide
• IUPAC Traditional name: N-(3,4-dihydroxyphenyl)(^2H₃)acetamide
• Synonyms: N-(3,4-Dihdyroxyphenyl)acetamide-d3; 4-Acetylaminopyrocatechol-d3; 4-(Acetylamino)catechol-d3; 3-Hydroxyacetaminophen-d3

Database IDs

• CAS Number: 1020719-47-4
• PubChem SID: 164225977
• PubChem CID: 45039396

CALCULATED PROPERTIES

• Acid pKa: 9.130063
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6037244
• LogD (pH = 7.4): 0.59586823
• Log P: 0.60382557
• Molar Refractivity: 44.8828 cm^3
• Polarizability: 16.457142 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol
• Apperance: Light Yellow Crystalline Solid
• Melting Point: 170-172°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - H714752

A deuterated metabolite of acetaminophen.