5-bromo-2-chloro-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 44171
• Molecular Formular: C11H5BrClN3
• Molecular Mass: 294.5345
• Monoisotopic Mass: 292.93553686
• SMILES: c1ccnc(c1)c1nc(c(cc1Br)C#N)Cl
• Canonical SMILES: N#Cc1cc(Br)c(nc1Cl)c1ccccn1
• InChI: InChI=1S/C11H5BrClN3/c12-8-5-7(6-14)11(13)16-10(8)9-3-1-2-4-15-9/h1-5H
• InChIKey: BPTAXXKUOYFOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-6-(pyridin-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-2-chloro-6-(pyridin-2-yl)pyridine-3-carbonitrile
• Synonyms: 3-Bromo-6-chloro-2,2'-bipyridine-5-carbonitrile

Database IDs

• MDL Number: MFCD11841005
• PubChem SID: 162048934
• PubChem CID: 36995485

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4056044
• LogD (pH = 7.4): 3.405894
• Log P: 3.4058976
• Molar Refractivity: 65.3469 cm^3
• Polarizability: 26.045359 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%