tert-butyl N-(pyridin-4-yl)carbamate

• ChemBase ID: 70111
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1cc(ccn1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ccncc1)OC(C)(C)C
• InChI: InChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h4-7H,1-3H3,(H,11,12,13)
• InChIKey: DRZYCRFOGWMEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(pyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(pyridin-4-yl)carbamate
• Synonyms: 4-(tert-butoxycarbonylamino)pyridine; 4-(Boc-amino)pyridine; 4-(Boc-amino)pyridine; 4-(TERT-BUTOXYCARBONYLAMINO)PYRIDINE; tert-butyl N-(pyridin-4-yl)carbamate; 4-(叔丁氧羰基氨基)吡啶; 4-(Boc-氨基)吡啶

Database IDs

• CAS Number: 98400-69-2
• MDL Number: MFCD02179232
• PubChem SID: 24884371; 162035836
• PubChem CID: 9990210

CALCULATED PROPERTIES

• Acid pKa: 12.750133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5845411
• LogD (pH = 7.4): 1.6653706
• Log P: 1.6665345
• Molar Refractivity: 54.1933 cm^3
• Polarizability: 20.532106 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-149 °C; 147-150°C
• Hydrophobicity(logP): 2.026

Safety Information

• Storage Warning: 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H14N2O2

DETAILS

Sigma Aldrich - 658707

Application
Rapid removal of the Boc protecting group with nitric acid in dichloromethane.1
Packaging
5, 25 g in glass bottle