5-bromo-2-ethynylpyridine

• ChemBase ID: 293528
• Molecular Formular: C7H4BrN
• Molecular Mass: 182.01736
• Monoisotopic Mass: 180.95271113
• SMILES: C#Cc1ncc(Br)cc1
• Canonical SMILES: C#Cc1ccc(cn1)Br
• InChI: InChI=1S/C7H4BrN/c1-2-7-4-3-6(8)5-9-7/h1,3-5H
• InChIKey: VGLAJERHBBEPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethynylpyridine
• IUPAC Traditional name: 5-bromo-2-ethynylpyridine
• Synonyms: 5-Bromo-2-ethynylpyridine

Database IDs

• CAS Number: 111770-86-6
• MDL Number: MFCD03095276
• PubChem SID: 180679059
• PubChem CID: 13979734

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0609076
• LogD (pH = 7.4): 2.0610104
• Log P: 2.0610116
• Molar Refractivity: 36.3242 cm^3
• Polarizability: 14.827983 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%