pyridin-3-yl N,N-dimethylcarbamate

• ChemBase ID: 75276
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: n1cc(ccc1)OC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Oc1cccnc1
• InChI: InChI=1S/C8H10N2O2/c1-10(2)8(11)12-7-4-3-5-9-6-7/h3-6H,1-2H3
• InChIKey: VZELUFSMNDBCBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-3-yl N,N-dimethylcarbamate
• IUPAC Traditional name: pyridin-3-yl N,N-dimethylcarbamate
• Synonyms: 3-(N,N-Dimethylcarbamoyloxy)pyridine; Pyridin-3-yl diMethylcarbaMate

Database IDs

• CAS Number: 51581-32-9
• MDL Number: MFCD00899071
• PubChem SID: 162040194
• PubChem CID: 98821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.46869624
• LogD (pH = 7.4): 0.47653982
• Log P: 0.47664097
• Molar Refractivity: 43.5036 cm^3
• Polarizability: 16.856493 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%