3-amino-1-[(4-chlorophenyl)methyl]urea

• ChemBase ID: 273955
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: C(=O)(NCc1ccc(Cl)cc1)NN
• Canonical SMILES: NNC(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C8H10ClN3O/c9-7-3-1-6(2-4-7)5-11-8(13)12-10/h1-4H,5,10H2,(H2,11,12,13)
• InChIKey: ASLCMAGECHMPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(4-chlorophenyl)methyl]urea
• IUPAC Traditional name: 3-amino-1-[(4-chlorophenyl)methyl]urea
• Synonyms: 3-amino-1-[(4-chlorophenyl)methyl]urea

Database IDs

• MDL Number: MFCD11212583
• PubChem SID: 164329865
• PubChem CID: 43163863

CALCULATED PROPERTIES

• Acid pKa: 11.817849
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.8902403
• LogD (pH = 7.4): 0.8918477
• Log P: 0.8918843
• Molar Refractivity: 51.9408 cm^3
• Polarizability: 19.677338 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.357

Product Information

• Purity: 95%