1-(2-chloroacetyl)-3-(3-methylbutyl)urea

• ChemBase ID: 231695
• Molecular Formular: C8H15ClN2O2
• Molecular Mass: 206.6699
• Monoisotopic Mass: 206.08220541
• SMILES: N(C(=O)NCCC(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)NCCC(C)C
• InChI: InChI=1S/C8H15ClN2O2/c1-6(2)3-4-10-8(13)11-7(12)5-9/h6H,3-5H2,1-2H3,(H2,10,11,12,13)
• InChIKey: BCRMKWURTYRYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-3-(3-methylbutyl)urea
• IUPAC Traditional name: 1-(2-chloroacetyl)-3-(3-methylbutyl)urea
• Synonyms: 1-(2-Chloro-acetyl)-3-(3-methyl-butyl)-urea

Database IDs

• MDL Number: MFCD03983040
• PubChem SID: 164287605
• PubChem CID: 2367278

CALCULATED PROPERTIES

• Acid pKa: 10.493138
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9967081
• LogD (pH = 7.4): 0.9963661
• Log P: 0.99671245
• Molar Refractivity: 50.7806 cm^3
• Polarizability: 19.79935 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 95°C
• Hydrophobicity(logP): 1.971

Product Information

• Purity: 95%