tert-butyl N-(pyridin-2-yl)carbamate

• ChemBase ID: 63076
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1ccc(nc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccccn1
• InChI: InChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11-8/h4-7H,1-3H3,(H,11,12,13)
• InChIKey: ORUGTGTZBRUQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(pyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(pyridin-2-yl)carbamate
• Synonyms: tert-Butyl N-(2-pyridyl)carbamate; 2-(Boc-amino)pyridine; tert-Butyl (pyridin-2-yl)carbamate; 2-[(tert-Butoxycarbonyl)amino]pyridine; 2-Aminopyridine, 2-BOC protected; 2-(BOC-AMINO)PYRIDINE; 2-(tert-Butoxycarbonylamino)pyridine; 2-(Boc-氨基)吡啶

Database IDs

• CAS Number: 38427-94-0
• MDL Number: MFCD03411622
• PubChem SID: 162028815
• PubChem CID: 11206349

CALCULATED PROPERTIES

• Acid pKa: 12.908497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2552638
• LogD (pH = 7.4): 2.2609181
• Log P: 2.260992
• Molar Refractivity: 54.5068 cm^3
• Polarizability: 20.536451 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-96 °C; 92-94°C; 92-94°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43; 36/37/38
• Safety Statements: 26-37; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317; H315-H319-H335
• GHS Precautionary statements: P280; P280G-P305+P351+P338

Product Information

• Purity: >95%; 95%; 96%; 98%
• Empirical Formula (Hill Notation): C10H14N2O2

DETAILS

Sigma Aldrich - 734705

Packaging
1 g in glass bottle