tert-butyl N-[6-(hydroxymethyl)pyridin-2-yl]carbamate

• ChemBase ID: 288563
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: CC(C)(C)OC(=O)Nc1nc(CO)ccc1
• Canonical SMILES: OCc1cccc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-9-6-4-5-8(7-14)12-9/h4-6,14H,7H2,1-3H3,(H,12,13,15)
• InChIKey: RCLIUAJKGDHJMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[6-(hydroxymethyl)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[6-(hydroxymethyl)pyridin-2-yl]carbamate
• Synonyms: tert-Butyl 6-(hydroxymethyl)pyridin-2-ylcarbamate

Database IDs

• CAS Number: 203321-83-9
• PubChem SID: 180674094
• PubChem CID: 19349090

CALCULATED PROPERTIES

• Acid pKa: 12.867068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5729302
• LogD (pH = 7.4): 1.5750852
• Log P: 1.5751143
• Molar Refractivity: 60.8005 cm^3
• Polarizability: 23.015257 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%