1-tert-butyl-3-(2-chloroethyl)urea

• ChemBase ID: 245151
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: C(=O)(NC(C)(C)C)NCCCl
• Canonical SMILES: ClCCNC(=O)NC(C)(C)C
• InChI: InChI=1S/C7H15ClN2O/c1-7(2,3)10-6(11)9-5-4-8/h4-5H2,1-3H3,(H2,9,10,11)
• InChIKey: GKCWAQWESJZYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-(2-chloroethyl)urea
• IUPAC Traditional name: 1-tert-butyl-3-(2-chloroethyl)urea
• Synonyms: 1-tert-butyl-3-(2-chloroethyl)urea

Database IDs

• MDL Number: MFCD03931887
• PubChem SID: 164301061
• PubChem CID: 294163

CALCULATED PROPERTIES

• Acid pKa: 14.162041
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.8019677
• LogD (pH = 7.4): 0.8019677
• Log P: 0.80196774
• Molar Refractivity: 46.0849 cm^3
• Polarizability: 17.834438 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.281

Product Information

• Purity: 95%