3-amino-1-[4-(2-hydroxyethyl)phenyl]urea

• ChemBase ID: 282683
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: C(=O)(Nc1ccc(cc1)CCO)NN
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)NN
• InChI: InChI=1S/C9H13N3O2/c10-12-9(14)11-8-3-1-7(2-4-8)5-6-13/h1-4,13H,5-6,10H2,(H2,11,12,14)
• InChIKey: MGDVZFSYMNUEPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(2-hydroxyethyl)phenyl]urea
• IUPAC Traditional name: 3-amino-1-[4-(2-hydroxyethyl)phenyl]urea
• Synonyms: 3-amino-1-[4-(2-hydroxyethyl)phenyl]urea

Database IDs

• MDL Number: MFCD14602193
• PubChem SID: 180668214
• PubChem CID: 54595466

CALCULATED PROPERTIES

• Acid pKa: 13.064027
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.10118056
• LogD (pH = 7.4): 0.10223207
• Log P: 0.102246396
• Molar Refractivity: 55.6527 cm^3
• Polarizability: 20.16924 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.694

Product Information

• Purity: 95%