1-(3-aminophenyl)-3-cyclopropylurea

• ChemBase ID: 254144
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: C(=O)(NC1CC1)Nc1cc(N)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N)NC1CC1
• InChI: InChI=1S/C10H13N3O/c11-7-2-1-3-9(6-7)13-10(14)12-8-4-5-8/h1-3,6,8H,4-5,11H2,(H2,12,13,14)
• InChIKey: MENUCXBWUIGKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686667
• PubChem SID: 164310054
• PubChem CID: 28818746

CALCULATED PROPERTIES

• Acid pKa: 13.459501
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.7259666
• LogD (pH = 7.4): 0.7375749
• Log P: 0.7377253
• Molar Refractivity: 56.406 cm^3
• Polarizability: 20.440483 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.228

Product Information

• Purity: 95%