3-amino-1-(3-chlorophenyl)urea

• ChemBase ID: 271111
• Molecular Formular: C7H8ClN3O
• Molecular Mass: 185.61092
• Monoisotopic Mass: 185.03558957
• SMILES: C(=O)(Nc1cc(Cl)ccc1)NN
• Canonical SMILES: NNC(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C7H8ClN3O/c8-5-2-1-3-6(4-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
• InChIKey: VIBQRVHXAMGUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3-chlorophenyl)urea
• IUPAC Traditional name: 3-amino-1-(3-chlorophenyl)urea
• Synonyms: 3-amino-1-(3-chlorophenyl)urea

Database IDs

• MDL Number: MFCD00040949
• PubChem SID: 164327021
• PubChem CID: 2757857

CALCULATED PROPERTIES

• Acid pKa: 12.58159
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.1839138
• LogD (pH = 7.4): 1.1849635
• Log P: 1.1849797
• Molar Refractivity: 48.8866 cm^3
• Polarizability: 17.841635 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.828

Product Information

• Purity: 95%