1-benzyl-1-methylurea

• ChemBase ID: 259098
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(N(Cc1ccccc1)C)N
• Canonical SMILES: CN(C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C9H12N2O/c1-11(9(10)12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,12)
• InChIKey: KDLKRQZILLTMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1-methylurea
• IUPAC Traditional name: 1-benzyl-1-methylurea
• Synonyms: 1-benzyl-1-methylurea

Database IDs

• MDL Number: MFCD09811057
• PubChem SID: 164315008
• PubChem CID: 15676016

CALCULATED PROPERTIES

• Acid pKa: 16.125113
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8079914
• LogD (pH = 7.4): 0.8079914
• Log P: 0.8079914
• Molar Refractivity: 47.5486 cm^3
• Polarizability: 18.191364 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.28

Product Information

• Purity: 95%