3-(2-chloropropanoyl)-1-(2,4-dimethylphenyl)urea

• ChemBase ID: 254003
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: N(C(=O)Nc1c(cc(cc1)C)C)C(=O)C(Cl)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)NC(=O)C(Cl)C
• InChI: InChI=1S/C12H15ClN2O2/c1-7-4-5-10(8(2)6-7)14-12(17)15-11(16)9(3)13/h4-6,9H,1-3H3,(H2,14,15,16,17)
• InChIKey: GNTGXHMDPYNLPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropropanoyl)-1-(2,4-dimethylphenyl)urea
• IUPAC Traditional name: 3-(2-chloropropanoyl)-1-(2,4-dimethylphenyl)urea
• Synonyms: 2-chloro-N-{[(2,4-dimethylphenyl)amino]carbonyl}propanamide

Database IDs

• MDL Number: MFCD09403770
• PubChem SID: 164309913
• PubChem CID: 42940863

CALCULATED PROPERTIES

• Acid pKa: 9.895137
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9989524
• LogD (pH = 7.4): 2.9975991
• Log P: 2.9989698
• Molar Refractivity: 68.4931 cm^3
• Polarizability: 25.489687 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.181

Product Information

• Purity: 95%