3-amino-1-(2,4-dimethoxyphenyl)urea

• ChemBase ID: 40323
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: C(=O)(Nc1c(cc(cc1)OC)OC)NN
• Canonical SMILES: NNC(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C9H13N3O3/c1-14-6-3-4-7(8(5-6)15-2)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13)
• InChIKey: LCTVWICCUHAJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,4-dimethoxyphenyl)urea
• IUPAC Traditional name: 3-amino-1-(2,4-dimethoxyphenyl)urea
• Synonyms: N-(2,4-Dimethoxyphenyl)-1-hydrazinecarboxamide

Database IDs

• CAS Number: 853097-58-2
• MDL Number: MFCD03791166
• PubChem SID: 162045086
• PubChem CID: 2763450

CALCULATED PROPERTIES

• Acid pKa: 11.78038
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2645272
• LogD (pH = 7.4): 0.26556182
• Log P: 0.26559243
• Molar Refractivity: 57.0082 cm^3
• Polarizability: 21.012909 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143 °C; 141-143°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%