1-(2-chloro-2-phenylacetyl)-3-methylurea

• ChemBase ID: 234563
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: N(C(=O)C(c1ccccc1)Cl)C(=O)NC
• Canonical SMILES: CNC(=O)NC(=O)C(c1ccccc1)Cl
• InChI: InChI=1S/C10H11ClN2O2/c1-12-10(15)13-9(14)8(11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H2,12,13,14,15)
• InChIKey: KGYZFBRNTLBLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-2-phenylacetyl)-3-methylurea
• IUPAC Traditional name: 1-(2-chloro-2-phenylacetyl)-3-methylurea
• Synonyms: 2-chloro-N-[(methylamino)carbonyl]-2-phenylacetamide

Database IDs

• CAS Number: 99070-51-6
• MDL Number: MFCD05273636
• PubChem SID: 164290473
• PubChem CID: 4982599

CALCULATED PROPERTIES

• Acid pKa: 10.418533
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3222185
• LogD (pH = 7.4): 1.3218125
• Log P: 1.3222238
• Molar Refractivity: 56.7163 cm^3
• Polarizability: 21.986805 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 2.633

Product Information

• Purity: 95%