5-bromo-N-tert-butylpyridine-3-carboxamide

• ChemBase ID: 87812
• Molecular Formular: C10H13BrN2O
• Molecular Mass: 257.12702
• Monoisotopic Mass: 256.02112505
• SMILES: n1cc(cc(c1)Br)C(=O)NC(C)(C)C
• Canonical SMILES: Brc1cncc(c1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C10H13BrN2O/c1-10(2,3)13-9(14)7-4-8(11)6-12-5-7/h4-6H,1-3H3,(H,13,14)
• InChIKey: CRMXRQOKTUVZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-tert-butylpyridine-3-carboxamide
• IUPAC Traditional name: 5-bromo-N-tert-butylpyridine-3-carboxamide
• Synonyms: N-tert-Butyl 5-bromopyridine-3-carboxamide; 5-Bromo-N-tert-butylnicotinamide 98%

Database IDs

• CAS Number: 342013-78-9
• MDL Number: MFCD01788373
• PubChem SID: 162074852
• PubChem CID: 4806816

CALCULATED PROPERTIES

• Acid pKa: 13.759586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6524923
• LogD (pH = 7.4): 1.6526005
• Log P: 1.6526021
• Molar Refractivity: 59.3046 cm^3
• Polarizability: 22.472975 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-122°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold