N-(2,4-diaminophenyl)acetamide

• ChemBase ID: 107197
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: CC(=O)Nc1ccc(N)cc1N
• Canonical SMILES: CC(=O)Nc1ccc(cc1N)N
• InChI: InChI=1S/C8H11N3O/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,9-10H2,1H3,(H,11,12)
• InChIKey: XLXOPVQPBPLVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-diaminophenyl)acetamide
• IUPAC Traditional name: N-(2,4-diaminophenyl)acetamide
• Synonyms: 2,4-DIAMINOACETANILIDE

Database IDs

• CAS Number: 6373-15-5
• PubChem SID: 162093345
• PubChem CID: 80760

CALCULATED PROPERTIES

• Acid pKa: 15.972663
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.50232065
• LogD (pH = 7.4): -0.4476396
• Log P: -0.44689572
• Molar Refractivity: 50.3218 cm^3
• Polarizability: 17.492716 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202891

MP Biomedicals Rare Chemical collection