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

• ChemBase ID: 144513
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: CC(C)(C)OC(=O)NCc1ccccn1
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccccn1
• InChI: InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-8-9-6-4-5-7-12-9/h4-7H,8H2,1-3H3,(H,13,14)
• InChIKey: RKVWMMAKYQABGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(pyridin-2-ylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(pyridin-2-ylmethyl)carbamate
• Synonyms: N-(tert-Butoxycarbonyl)-2-aminomethylpyridine; N-Boc-2-aminomethylpyridine; tert-Butyl (pyridin-2-ylmethyl)carbamate; N-(叔丁氧羰基)-2-氨甲基吡啶; N-Boc-2-氨甲基吡啶

Database IDs

• CAS Number: 134807-28-6
• MDL Number: MFCD07369743
• PubChem SID: 24883841; 162238726
• PubChem CID: 12069550

CALCULATED PROPERTIES

• Acid pKa: 13.916024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4370217
• LogD (pH = 7.4): 1.4546808
• Log P: 1.4549111
• Molar Refractivity: 56.7253 cm^3
• Polarizability: 22.38055 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.0699 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5020(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C11H16N2O2

DETAILS

Sigma Aldrich - 651575

Packaging
5, 25 g in glass bottle