3-tert-butyl-1-(3-chloropropanoyl)urea

• ChemBase ID: 252753
• Molecular Formular: C8H15ClN2O2
• Molecular Mass: 206.6699
• Monoisotopic Mass: 206.08220541
• SMILES: C(=O)(NC(=O)CCCl)NC(C)(C)C
• Canonical SMILES: ClCCC(=O)NC(=O)NC(C)(C)C
• InChI: InChI=1S/C8H15ClN2O2/c1-8(2,3)11-7(13)10-6(12)4-5-9/h4-5H2,1-3H3,(H2,10,11,12,13)
• InChIKey: RJKOUHUVRRCMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-(3-chloropropanoyl)urea
• IUPAC Traditional name: 3-tert-butyl-1-(3-chloropropanoyl)urea
• Synonyms: N-[(tert-butylamino)carbonyl]-3-chloropropanamide

Database IDs

• MDL Number: MFCD09802036
• PubChem SID: 164308663
• PubChem CID: 25323418

CALCULATED PROPERTIES

• Acid pKa: 11.127186
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6767657
• LogD (pH = 7.4): 0.6766862
• Log P: 0.6767667
• Molar Refractivity: 50.8634 cm^3
• Polarizability: 19.796846 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.201

Product Information

• Purity: 95%