1-(3-chloropropyl)-3-methylurea

• ChemBase ID: 264519
• Molecular Formular: C5H11ClN2O
• Molecular Mass: 150.60664
• Monoisotopic Mass: 150.05599066
• SMILES: C(=O)(NCCCCl)NC
• Canonical SMILES: CNC(=O)NCCCCl
• InChI: InChI=1S/C5H11ClN2O/c1-7-5(9)8-4-2-3-6/h2-4H2,1H3,(H2,7,8,9)
• InChIKey: DMHQAGNJNRNMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)-3-methylurea
• IUPAC Traditional name: 1-(3-chloropropyl)-3-methylurea
• Synonyms: 1-(3-chloropropyl)-3-methylurea

Database IDs

• MDL Number: MFCD13368238
• PubChem SID: 164320429
• PubChem CID: 14883415

CALCULATED PROPERTIES

• Acid pKa: 14.449853
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.19203219
• LogD (pH = 7.4): -0.19203219
• Log P: -0.19203214
• Molar Refractivity: 37.1447 cm^3
• Polarizability: 14.187013 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.373

Product Information

• Purity: 95%