1-(2-chloroacetyl)-3-propylurea

• ChemBase ID: 232246
• Molecular Formular: C6H11ClN2O2
• Molecular Mass: 178.61674
• Monoisotopic Mass: 178.05090528
• SMILES: N(C(=O)NCCC)C(=O)CCl
• Canonical SMILES: CCCNC(=O)NC(=O)CCl
• InChI: InChI=1S/C6H11ClN2O2/c1-2-3-8-6(11)9-5(10)4-7/h2-4H2,1H3,(H2,8,9,10,11)
• InChIKey: TYZOSFDFABEHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-3-propylurea
• IUPAC Traditional name: 1-(2-chloroacetyl)-3-propylurea
• Synonyms: 1-(2-Chloro-acetyl)-3-propyl-urea

Database IDs

• CAS Number: 4791-26-8
• MDL Number: MFCD04608604
• PubChem SID: 164288156
• PubChem CID: 2447349

CALCULATED PROPERTIES

• Acid pKa: 10.4930725
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2651203
• LogD (pH = 7.4): 0.2647783
• Log P: 0.26512468
• Molar Refractivity: 41.631 cm^3
• Polarizability: 16.164495 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.043

Product Information

• Purity: 95%