2-(6-bromopyridin-3-yl)pyrimidine

• ChemBase ID: 69284
• Molecular Formular: C9H6BrN3
• Molecular Mass: 236.06804
• Monoisotopic Mass: 234.97450921
• SMILES: c1(ncccn1)c1cnc(cc1)Br
• Canonical SMILES: Brc1ccc(cn1)c1ncccn1
• InChI: InChI=1S/C9H6BrN3/c10-8-3-2-7(6-13-8)9-11-4-1-5-12-9/h1-6H
• InChIKey: SYODETQANLEOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromopyridin-3-yl)pyrimidine
• IUPAC Traditional name: 2-(6-bromopyridin-3-yl)pyrimidine
• Synonyms: 2-(6-Bromopyridin-3-yl)pyrimidine

Database IDs

• CAS Number: 942189-65-3
• MDL Number: MFCD09999083
• PubChem SID: 162035011
• PubChem CID: 53486981

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.255444
• LogD (pH = 7.4): 2.2554762
• Log P: 2.2554767
• Molar Refractivity: 64.4415 cm^3
• Polarizability: 20.739395 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%