tert-butyl N-[5-(hydroxymethyl)pyridin-3-yl]carbamate

• ChemBase ID: 180419
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: C(=O)(Nc1cncc(c1)CO)OC(C)(C)C
• Canonical SMILES: OCc1cncc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-9-4-8(7-14)5-12-6-9/h4-6,14H,7H2,1-3H3,(H,13,15)
• InChIKey: HSMGIVUHPSVZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(hydroxymethyl)pyridin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(hydroxymethyl)pyridin-3-yl]carbamate
• Synonyms: tert-Butyl 5-(hydroxymethyl)pyridin-3-ylcarbamate

Database IDs

• CAS Number: 1260771-98-9
• PubChem SID: 164236329
• PubChem CID: 66545385

CALCULATED PROPERTIES

• Acid pKa: 12.286292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88992095
• LogD (pH = 7.4): 0.89906126
• Log P: 0.89918476
• Molar Refractivity: 61.0092 cm^3
• Polarizability: 23.011278 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true