(4-chlorobutanoyl)urea

• ChemBase ID: 264166
• Molecular Formular: C5H9ClN2O2
• Molecular Mass: 164.59016
• Monoisotopic Mass: 164.03525522
• SMILES: N(C(=O)N)C(=O)CCCCl
• Canonical SMILES: NC(=O)NC(=O)CCCCl
• InChI: InChI=1S/C5H9ClN2O2/c6-3-1-2-4(9)8-5(7)10/h1-3H2,(H3,7,8,9,10)
• InChIKey: DVTZZCQFICRLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorobutanoyl)urea
• IUPAC Traditional name: 4-chlorobutanoylurea
• Synonyms: (4-chlorobutanoyl)urea

Database IDs

• MDL Number: MFCD13196268
• PubChem SID: 164320076
• PubChem CID: 45792505

CALCULATED PROPERTIES

• Acid pKa: 11.541955
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3122082
• LogD (pH = 7.4): -0.31223872
• Log P: -0.31220782
• Molar Refractivity: 36.9161 cm^3
• Polarizability: 14.352788 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.113

Product Information

• Purity: 95%