3-chloropropyl N-carbamoylcarbamate

• ChemBase ID: 267034
• Molecular Formular: C5H9ClN2O3
• Molecular Mass: 180.58956
• Monoisotopic Mass: 180.03016984
• SMILES: N(C(=O)N)C(=O)OCCCCl
• Canonical SMILES: NC(=O)NC(=O)OCCCCl
• InChI: InChI=1S/C5H9ClN2O3/c6-2-1-3-11-5(10)8-4(7)9/h1-3H2,(H3,7,8,9,10)
• InChIKey: HTIPYLCUZVNCML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropropyl N-carbamoylcarbamate
• IUPAC Traditional name: 3-chloropropyl N-carbamoylcarbamate
• Synonyms: 3-chloropropyl N-carbamoylcarbamate

Database IDs

• MDL Number: MFCD16040118
• PubChem SID: 164322944
• PubChem CID: 47002909

CALCULATED PROPERTIES

• Acid pKa: 8.359632
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.03207758
• LogD (pH = 7.4): -0.07616318
• Log P: -0.03148484
• Molar Refractivity: 38.5408 cm^3
• Polarizability: 15.1306925 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.052

Product Information

• Purity: 95%