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

• ChemBase ID: 142630
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: CC(C)(C)OC(=O)NCc1ccncc1
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccncc1
• InChI: InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-8-9-4-6-12-7-5-9/h4-7H,8H2,1-3H3,(H,13,14)
• InChIKey: KXCFJDZVQLRYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(pyridin-4-ylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(pyridin-4-ylmethyl)carbamate
• Synonyms: N-Boc-4-aminomethylpyridine; 4-(Boc-aminomethyl)pyridine; N-Boc-4-氨甲基吡啶

Database IDs

• CAS Number: 111080-65-0
• MDL Number: MFCD07369734
• PubChem SID: 24883676; 162236856
• PubChem CID: 1512532

CALCULATED PROPERTIES

• Acid pKa: 14.286642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2637745
• LogD (pH = 7.4): 1.3718185
• Log P: 1.3734392
• Molar Refractivity: 57.2475 cm^3
• Polarizability: 22.379463 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-85°C; 80-85 °C(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C11H16N2O2

DETAILS

Sigma Aldrich - 649767

Packaging
1, 10 g in glass bottle