3-amino-1-(4-bromophenyl)urea

• ChemBase ID: 263356
• Molecular Formular: C7H8BrN3O
• Molecular Mass: 230.06192
• Monoisotopic Mass: 228.98507389
• SMILES: C(=O)(Nc1ccc(Br)cc1)NN
• Canonical SMILES: NNC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C7H8BrN3O/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
• InChIKey: UCRZHEPROLFSAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-bromophenyl)urea
• IUPAC Traditional name: 3-amino-1-(4-bromophenyl)urea
• Synonyms: 3-amino-1-(4-bromophenyl)urea

Database IDs

• MDL Number: MFCD11212782
• PubChem SID: 164319266
• PubChem CID: 15453495

CALCULATED PROPERTIES

• Molar Refractivity: 51.7046 cm^3
• Polarizability: 18.83456 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.815008
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.3486217
• LogD (pH = 7.4): 1.3496726
• Log P: 1.3496876

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%