propyl carbamate

• ChemBase ID: 110960
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: CCCOC(=O)N
• Canonical SMILES: CCCOC(=O)N
• InChI: InChI=1S/C4H9NO2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H2,5,6)
• InChIKey: YNTOKMNHRPSGFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl carbamate
• IUPAC Traditional name: O-propylcarbamate
• Synonyms: NSC 4855; Propyl Carbamate; n-Propyl Carbamate; Carbamic Acid Propyl Ester; n-PROPYL CARBAMATE

Database IDs

• CAS Number: 627-12-3
• EC Number: 210-984-5
• PubChem SID: 162096041
• PubChem CID: 12306

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.46833315
• LogD (pH = 7.4): 0.46833315
• Log P: 0.46833315
• Molar Refractivity: 25.3621 cm^3
• Polarizability: 10.050503 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.647552

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 58-60°C

Safety Information

• Storage Condition: Refrigerator
• RTECS: FD0875000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

Toronto Research Chemicals - C175785

A metabolite of alkyl carbamate (ethyl or propyl).

REFERENCES

• Muller, J.P., et al.: J. Chim. Phys. Physicochim. Biol., 71, 893 (1974)