5-bromo-2-(pyrrolidine-1-carbonyl)pyridine

• ChemBase ID: 75690
• Molecular Formular: C10H11BrN2O
• Molecular Mass: 255.11114
• Monoisotopic Mass: 254.00547498
• SMILES: N1(CCCC1)C(=O)c1ncc(cc1)Br
• Canonical SMILES: Brc1ccc(nc1)C(=O)N1CCCC1
• InChI: InChI=1S/C10H11BrN2O/c11-8-3-4-9(12-7-8)10(14)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
• InChIKey: NREQDJFOSPEEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(pyrrolidine-1-carbonyl)pyridine
• IUPAC Traditional name: 5-bromo-2-(pyrrolidine-1-carbonyl)pyridine
• Synonyms: (5-Bromopyridin-2-yl)(pyrrolidin-1-yl)methanone; 5-Bromo-2-(pyrrolidin-1-ylcarbonyl)pyridine

Database IDs

• CAS Number: 742085-70-7
• MDL Number: MFCD09801066
• PubChem SID: 162040608
• PubChem CID: 23090859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.613966
• LogD (pH = 7.4): 1.6139662
• Log P: 1.6139662
• Molar Refractivity: 57.5647 cm^3
• Polarizability: 21.779953 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant