1-(3-chloropropanoyl)-3-methylurea

• ChemBase ID: 254580
• Molecular Formular: C5H9ClN2O2
• Molecular Mass: 164.59016
• Monoisotopic Mass: 164.03525522
• SMILES: N(C(=O)NC)C(=O)CCCl
• Canonical SMILES: CNC(=O)NC(=O)CCCl
• InChI: InChI=1S/C5H9ClN2O2/c1-7-5(10)8-4(9)2-3-6/h2-3H2,1H3,(H2,7,8,9,10)
• InChIKey: UEIJFSINQCGYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropanoyl)-3-methylurea
• IUPAC Traditional name: 1-(3-chloropropanoyl)-3-methylurea
• Synonyms: 3-chloro-N-[(methylamino)carbonyl]propanamide

Database IDs

• MDL Number: MFCD09863313
• PubChem SID: 164310490
• PubChem CID: 25504147

CALCULATED PROPERTIES

• Acid pKa: 11.144004
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.37719393
• LogD (pH = 7.4): -0.37727034
• Log P: -0.37719294
• Molar Refractivity: 37.0578 cm^3
• Polarizability: 14.352918 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.036

Product Information

• Purity: 95%