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

• ChemBase ID: 23729
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: c1cnc(c(c1)NC(=O)OC(C)(C)C)CO
• Canonical SMILES: OCc1ncccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-8-5-4-6-12-9(8)7-14/h4-6,14H,7H2,1-3H3,(H,13,15)
• InChIKey: QAVAWYIIXQYNEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 824429-51-8
• MDL Number: MFCD04035602
• PubChem SID: 160987036
• PubChem CID: 17750194

CALCULATED PROPERTIES

• Acid pKa: 12.121241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9701783
• LogD (pH = 7.4): 0.9805152
• Log P: 0.9806567
• Molar Refractivity: 60.487 cm^3
• Polarizability: 23.01262 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+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H16N2O3

DETAILS

Sigma Aldrich - ADE000312

Other Notes
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