3-hydroxy-1-(phenylamino)urea

• ChemBase ID: 41473
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: C(=O)(NNc1ccccc1)NO
• Canonical SMILES: ONC(=O)NNc1ccccc1
• InChI: InChI=1S/C7H9N3O2/c11-7(10-12)9-8-6-4-2-1-3-5-6/h1-5,8,12H,(H2,9,10,11)
• InChIKey: CGKLKQXBEOQILJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(phenylamino)urea
• IUPAC Traditional name: 3-hydroxy-1-(phenylamino)urea
• Synonyms: N-Hydroxy-2-phenyl-1-hydrazinecarboxamide

Database IDs

• CAS Number: 121933-76-4
• MDL Number: MFCD03791220
• PubChem SID: 162046236
• PubChem CID: 2763972

CALCULATED PROPERTIES

• Acid pKa: 9.910108
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.73517084
• LogD (pH = 7.4): 0.73386806
• Log P: 0.7351875
• Molar Refractivity: 44.5878 cm^3
• Polarizability: 16.317886 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%