pyridin-3-yl N,N-diethylcarbamate

• ChemBase ID: 177183
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: n1cccc(c1)OC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Oc1cccnc1)CC
• InChI: InChI=1S/C10H14N2O2/c1-3-12(4-2)10(13)14-9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3
• InChIKey: CDZWVGRGLGHQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-3-yl N,N-diethylcarbamate
• IUPAC Traditional name: pyridin-3-yl N,N-diethylcarbamate
• Synonyms: N,N-Diethylcarbamic Acid 3-Pyridinyl Ester; Pyridin-3-yl Diethylcarbamate; 3-Pyridyl Diethylcarbamate

Database IDs

• CAS Number: 51581-40-9
• PubChem SID: 164233093
• PubChem CID: 1512662

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.1823152
• LogD (pH = 7.4): 1.1901557
• Log P: 1.1902568
• Molar Refractivity: 53.0008 cm^3
• Polarizability: 20.525734 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Colourless Oil