tert-butyl 5-bromopyridine-2-carboxylate

• ChemBase ID: 87679
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: n1c(ccc(c1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc(nc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H12BrNO2/c1-10(2,3)14-9(13)8-5-4-7(11)6-12-8/h4-6H,1-3H3
• InChIKey: GBAJDPJECJPPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromopyridine-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromopyridine-2-carboxylate
• Synonyms: tert-Butyl 5-bromopyridine-2-carboxylate 98%

Database IDs

• CAS Number: 845306-08-3
• MDL Number: MFCD08436052
• PubChem SID: 162074719
• PubChem CID: 24997839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7676096
• LogD (pH = 7.4): 2.767613
• Log P: 2.767613
• Molar Refractivity: 56.9828 cm^3
• Polarizability: 22.247227 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C

Safety Information

• Storage Warning: Irritant/Keep Cold