tert-butyl N-(pyridin-3-ylmethyl)carbamate

• ChemBase ID: 141921
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: CC(C)(C)OC(=O)NCc1cccnc1
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cccnc1
• InChI: InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-8-9-5-4-6-12-7-9/h4-7H,8H2,1-3H3,(H,13,14)
• InChIKey: PHQXGCNECRISKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(pyridin-3-ylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(pyridin-3-ylmethyl)carbamate
• Synonyms: N-Boc-3-aminomethylpyridine; 3-(Boc-aminomethyl)pyridine; 3-[(N-(叔丁氧羰基)氨基)甲基]吡啶; N-Boc-3-氨甲基吡啶

Database IDs

• CAS Number: 102297-41-6
• MDL Number: MFCD06411296
• PubChem SID: 162236154; 24882626
• PubChem CID: 13948280

CALCULATED PROPERTIES

• Acid pKa: 14.254176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3009793
• LogD (pH = 7.4): 1.3724266
• Log P: 1.3734392
• Molar Refractivity: 57.2475 cm^3
• Polarizability: 22.379715 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130 °C/0.5 mmHg(lit.); 130°C
• Flash Point: 22°C(72°F)
• Density: 1.041 g/mL at 25 °C(lit.)
• Refractive Index: 1.5080; n20/D 1.5080(lit.)

Safety Information

• European Hazard Symbols: X
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 10-22-43
• Safety Statements: 23-24-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H224
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H16N2O2

DETAILS

Sigma Aldrich - 634441

包装
1, 5 g in glass bottle