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

• ChemBase ID: 251761
• Molecular Formular: C8H15ClN2O2
• Molecular Mass: 206.6699
• Monoisotopic Mass: 206.08220541
• SMILES: N(C(=O)NC(C)(C)C)C(=O)C(Cl)C
• Canonical SMILES: O=C(NC(C)(C)C)NC(=O)C(Cl)C
• InChI: InChI=1S/C8H15ClN2O2/c1-5(9)6(12)10-7(13)11-8(2,3)4/h5H,1-4H3,(H2,10,11,12,13)
• InChIKey: RTIAQJPBFOSSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-(2-chloropropanoyl)urea
• IUPAC Traditional name: 3-tert-butyl-1-(2-chloropropanoyl)urea
• Synonyms: N-[(tert-butylamino)carbonyl]-2-chloropropanamide

Database IDs

• MDL Number: MFCD08261037
• PubChem SID: 164307671
• PubChem CID: 16227009

CALCULATED PROPERTIES

• Acid pKa: 10.451724
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0085135
• LogD (pH = 7.4): 1.0081372
• Log P: 1.0085182
• Molar Refractivity: 50.6579 cm^3
• Polarizability: 19.800259 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.751

Product Information

• Purity: 95%