1-(3-aminophenyl)-3-methylurea

• ChemBase ID: 253939
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: C(=O)(Nc1cc(N)ccc1)NC
• Canonical SMILES: CNC(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C8H11N3O/c1-10-8(12)11-7-4-2-3-6(9)5-7/h2-5H,9H2,1H3,(H2,10,11,12)
• InChIKey: NJATWJUOMHPPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11120140
• PubChem SID: 164309849
• PubChem CID: 21467107

CALCULATED PROPERTIES

• Acid pKa: 13.508646
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.26017234
• LogD (pH = 7.4): 0.2720074
• Log P: 0.27216077
• Molar Refractivity: 49.1948 cm^3
• Polarizability: 17.487694 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.126

Product Information

• Purity: 95%