tert-butyl N-[5-(hydroxymethyl)pyridin-2-yl]carbamate

• ChemBase ID: 180356
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: C(=O)(Nc1ccc(cn1)CO)OC(C)(C)C
• Canonical SMILES: OCc1ccc(nc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-9-5-4-8(7-14)6-12-9/h4-6,14H,7H2,1-3H3,(H,12,13,15)
• InChIKey: BORDVYKLAFQRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(hydroxymethyl)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(hydroxymethyl)pyridin-2-yl]carbamate
• Synonyms: tert-butyl N-[5-(hydroxymethyl)pyridin-2-yl]carbamate; tert-Butyl (5-(hydroxymethyl)pyridin-2-yl)carbamate; tert-Butyl (5-hydroxymethyl-2-pyridyl)carbamate; 2-(Boc-amino)-5-pyridinemethanol; tert-Butyl [5-(hydroxymethyl)pyridin-2-yl]carbamate; 2-(Boc-氨基)-5-吡啶甲醇

Database IDs

• CAS Number: 169280-83-5
• MDL Number: MFCD07186264
• PubChem SID: 164236266
• PubChem CID: 3575389

CALCULATED PROPERTIES

• Acid pKa: 12.8965225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4914227
• LogD (pH = 7.4): 1.493613
• Log P: 1.4936423
• Molar Refractivity: 61.3227 cm^3
• Polarizability: 23.014143 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.988

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%