tert-butyl N-(5-bromopyridin-2-yl)carbamate

• ChemBase ID: 92160
• Molecular Formular: C10H13BrN2O2
• Molecular Mass: 273.12642
• Monoisotopic Mass: 272.01603967
• SMILES: n1c(ccc(c1)Br)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cn1)Br
• InChI: InChI=1S/C10H13BrN2O2/c1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: CKXAMCSVTNPSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromopyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-bromopyridin-2-yl)carbamate
• Synonyms: N-Boc-2-Amino-5-bromopyridine; (5-Bromopyridin-2-yl)carbamic acid tert-butyl ester; 2-Amino-5-bromopyridine, 2-BOC protected; 2-(Boc-amino)-5-bromopyridine; 2-(BOC-AMINO)-5-BROMOPYRIDINE; 2-(Boc-氨基)-5-溴吡啶

Database IDs

• CAS Number: 159451-66-8
• MDL Number: MFCD06411381
• PubChem SID: 162078858; 24883457
• PubChem CID: 16217843

CALCULATED PROPERTIES

• Acid pKa: 12.896535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.029641
• LogD (pH = 7.4): 3.029742
• Log P: 3.0297446
• Molar Refractivity: 62.1296 cm^3
• Polarizability: 23.426332 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-171 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36
• 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: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H13BrN2O2

DETAILS

Sigma Aldrich - 646385

Packaging
5 g in glass bottle