3-(2-chloropropanoyl)-1-cyclopropylurea

• ChemBase ID: 252216
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: N(C(=O)NC1CC1)C(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)NC(=O)NC1CC1)Cl
• InChI: InChI=1S/C7H11ClN2O2/c1-4(8)6(11)10-7(12)9-5-2-3-5/h4-5H,2-3H2,1H3,(H2,9,10,11,12)
• InChIKey: XDRQYUQWMPAQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropropanoyl)-1-cyclopropylurea
• IUPAC Traditional name: 3-(2-chloropropanoyl)-1-cyclopropylurea
• Synonyms: 2-chloro-N-[(cyclopropylamino)carbonyl]propanamide

Database IDs

• MDL Number: MFCD08245274
• PubChem SID: 164308126
• PubChem CID: 16227127

CALCULATED PROPERTIES

• Acid pKa: 10.455935
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.42011833
• LogD (pH = 7.4): 0.4197458
• Log P: 0.4201231
• Molar Refractivity: 44.0635 cm^3
• Polarizability: 17.280111 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.868

Product Information

• Purity: 95%