(2,3-dimethylphenyl)urea

• ChemBase ID: 250505
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)N
• Canonical SMILES: Cc1c(NC(=O)N)cccc1C
• InChI: InChI=1S/C9H12N2O/c1-6-4-3-5-8(7(6)2)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
• InChIKey: FZAKKMJTXLAJEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dimethylphenyl)urea
• IUPAC Traditional name: 2,3-dimethylphenylurea
• Synonyms: N-(2,3-dimethylphenyl)urea

Database IDs

• MDL Number: MFCD00025408
• PubChem SID: 164306415
• PubChem CID: 3500140

CALCULATED PROPERTIES

• Acid pKa: 13.975441
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9042535
• LogD (pH = 7.4): 1.9042534
• Log P: 1.9042535
• Molar Refractivity: 49.6801 cm^3
• Polarizability: 18.027992 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.233

Product Information

• Purity: 95%