tert-butyl 6-bromopyridine-3-carboxylate

• ChemBase ID: 75544
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: n1cc(ccc1Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc(cn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H12BrNO2/c1-10(2,3)14-9(13)7-4-5-8(11)12-6-7/h4-6H,1-3H3
• InChIKey: RTRMFSKLFAYIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-bromopyridine-3-carboxylate
• IUPAC Traditional name: tert-butyl 6-bromopyridine-3-carboxylate
• Synonyms: (tert-Butyl) 6-bromopyridine-3-carboxylate; (tert-Butyl) 6-bromonicotinate 98%

Database IDs

• CAS Number: 941294-58-2
• MDL Number: MFCD09264580
• PubChem SID: 162040462
• PubChem CID: 26369925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7872841
• LogD (pH = 7.4): 2.7872846
• Log P: 2.7872846
• Molar Refractivity: 58.197 cm^3
• Polarizability: 22.290705 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold