(3-chloropropanoyl)urea

• ChemBase ID: 252277
• Molecular Formular: C4H7ClN2O2
• Molecular Mass: 150.56358
• Monoisotopic Mass: 150.01960515
• SMILES: N(C(=O)N)C(=O)CCCl
• Canonical SMILES: NC(=O)NC(=O)CCCl
• InChI: InChI=1S/C4H7ClN2O2/c5-2-1-3(8)7-4(6)9/h1-2H2,(H3,6,7,8,9)
• InChIKey: HRYUUBFCDGPNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropropanoyl)urea
• IUPAC Traditional name: 3-chloropropanoylurea
• Synonyms: N-(aminocarbonyl)-3-chloropropanamide

Database IDs

• CAS Number: 5544-35-4
• MDL Number: MFCD08444254
• PubChem SID: 164308187
• PubChem CID: 12937417

CALCULATED PROPERTIES

• Acid pKa: 11.180949
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6008699
• LogD (pH = 7.4): -0.60094
• Log P: -0.600869
• Molar Refractivity: 32.1611 cm^3
• Polarizability: 12.551567 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -0.442

Product Information

• Purity: 95%