3-amino-1-(2-methylphenyl)urea

• ChemBase ID: 257044
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: C(=O)(Nc1c(C)cccc1)NN
• Canonical SMILES: NNC(=O)Nc1ccccc1C
• InChI: InChI=1S/C8H11N3O/c1-6-4-2-3-5-7(6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)
• InChIKey: RJMFXEVQIRODDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-methylphenyl)urea
• IUPAC Traditional name: 3-amino-1-(2-methylphenyl)urea
• Synonyms: N-(2-methylphenyl)hydrazinecarboxamide

Database IDs

• MDL Number: MFCD00152881
• PubChem SID: 164312954
• PubChem CID: 263028

CALCULATED PROPERTIES

• Acid pKa: 13.023946
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.0932906
• LogD (pH = 7.4): 1.0943419
• Log P: 1.0943563
• Molar Refractivity: 49.123 cm^3
• Polarizability: 17.693638 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 0.284

Product Information

• Purity: 95%