tert-butyl N-[3-(hydroxymethyl)pyridin-2-yl]carbamate

• ChemBase ID: 67089
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: C(=O)(Nc1c(cccn1)CO)OC(C)(C)C
• Canonical SMILES: OCc1cccnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-9-8(7-14)5-4-6-12-9/h4-6,14H,7H2,1-3H3,(H,12,13,15)
• InChIKey: KSYLRXQTEZEGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(hydroxymethyl)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(hydroxymethyl)pyridin-2-yl]carbamate
• Synonyms: tert-Butyl (3-(hydroxymethyl)pyridin-2-yl)carbamate; (3-Hydroxymethylpyridin-2-yl)carbamic acid tert-butyl ester

Database IDs

• CAS Number: 877593-11-8
• MDL Number: MFCD04035601
• PubChem SID: 162032825
• PubChem CID: 11651493

CALCULATED PROPERTIES

• Acid pKa: 12.771802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.490794
• LogD (pH = 7.4): 1.4936045
• Log P: 1.4936423
• Molar Refractivity: 61.3227 cm^3
• Polarizability: 23.014372 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%