1-(4-aminophenyl)-3-cyclopropylurea

• ChemBase ID: 254127
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: C(=O)(NC1CC1)Nc1ccc(N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N)NC1CC1
• InChI: InChI=1S/C10H13N3O/c11-7-1-3-8(4-2-7)12-10(14)13-9-5-6-9/h1-4,9H,5-6,11H2,(H2,12,13,14)
• InChIKey: CMXMMZLCDAGGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-3-cyclopropylurea
• IUPAC Traditional name: 1-(4-aminophenyl)-3-cyclopropylurea
• Synonyms: 1-(4-aminophenyl)-3-cyclopropylurea

Database IDs

• MDL Number: MFCD09802241
• PubChem SID: 164310037
• PubChem CID: 25324133

CALCULATED PROPERTIES

• Acid pKa: 15.078827
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.7265334
• LogD (pH = 7.4): 0.73758256
• Log P: 0.7377253
• Molar Refractivity: 56.406 cm^3
• Polarizability: 20.439304 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.228

Product Information

• Purity: 95%