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

• ChemBase ID: 230719
• Molecular Formular: C7H13ClN2O2
• Molecular Mass: 192.64332
• Monoisotopic Mass: 192.06655535
• SMILES: C(=O)(NC(=O)CCl)NC(C)(C)C
• Canonical SMILES: ClCC(=O)NC(=O)NC(C)(C)C
• InChI: InChI=1S/C7H13ClN2O2/c1-7(2,3)10-6(12)9-5(11)4-8/h4H2,1-3H3,(H2,9,10,11,12)
• InChIKey: UUIODKLJRGPXGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-(2-chloroacetyl)urea
• IUPAC Traditional name: 3-tert-butyl-1-(2-chloroacetyl)urea
• Synonyms: 1-tert-Butyl-3-(2-chloro-acetyl)-urea

Database IDs

• CAS Number: 4791-27-9
• MDL Number: MFCD03948988
• PubChem SID: 164286629
• PubChem CID: 2341108

CALCULATED PROPERTIES

• Acid pKa: 10.4824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4397495
• LogD (pH = 7.4): 0.43939897
• Log P: 0.43975398
• Molar Refractivity: 46.164 cm^3
• Polarizability: 17.9796 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 112°C
• Hydrophobicity(logP): 1.222

Product Information

• Purity: 95%