tert-butyl 5-bromopyridine-3-carboxylate

• ChemBase ID: 87682
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: n1cc(cc(c1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1cncc(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H12BrNO2/c1-10(2,3)14-9(13)7-4-8(11)6-12-5-7/h4-6H,1-3H3
• InChIKey: DINKXUCRJBUQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromopyridine-3-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromopyridine-3-carboxylate
• Synonyms: tert-Butyl 5-bromonicotinate 98%; 5-BROMO-3-PYRIDINECARBOXYLIC ACID TERT-BUTYL ESTER; tert-Butyl 5-broMonicotinate

Database IDs

• CAS Number: 263270-02-6
• MDL Number: MFCD07367903
• PubChem SID: 162074722
• PubChem CID: 18422124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5817163
• LogD (pH = 7.4): 2.581762
• Log P: 2.5817626
• Molar Refractivity: 57.3548 cm^3
• Polarizability: 22.241804 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 97%; 98%