4-isocyanato-2-(piperidin-1-yl)pyridine

• ChemBase ID: 800602
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(cc(cc1)N=C=O)N1CCCCC1
• Canonical SMILES: O=C=Nc1ccnc(c1)N1CCCCC1
• InChI: InChI=1S/C11H13N3O/c15-9-13-10-4-5-12-11(8-10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
• InChIKey: NMIAGLUVGFMQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-2-(piperidin-1-yl)pyridine
• IUPAC Traditional name: 4-isocyanato-2-(piperidin-1-yl)pyridine
• Synonyms: 4-ISOCYANATO-2-PIPERIDIN-1-YLPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0912116
• LogD (pH = 7.4): 2.2161262
• Log P: 2.2179966
• Molar Refractivity: 59.8572 cm^3
• Polarizability: 21.36378 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%