(3-aminophenyl)urea

• ChemBase ID: 253938
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: C(=O)(Nc1cc(N)ccc1)N
• Canonical SMILES: NC(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C7H9N3O/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,8H2,(H3,9,10,11)
• InChIKey: ZNXSFVXZQBETRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminophenyl)urea
• IUPAC Traditional name: 3-aminophenylurea
• Synonyms: N-(3-aminophenyl)urea

Database IDs

• CAS Number: 25711-72-2
• MDL Number: MFCD00035935
• PubChem SID: 164309848
• PubChem CID: 108806

CALCULATED PROPERTIES

• Acid pKa: 13.656708
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.037200212
• LogD (pH = 7.4): 0.048340548
• Log P: 0.048484694
• Molar Refractivity: 44.2981 cm^3
• Polarizability: 15.651285 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -0.382

Product Information

• Purity: 95%