5-bromo-2-ethynylpyrimidine

• ChemBase ID: 42965
• Molecular Formular: C6H3BrN2
• Molecular Mass: 183.00542
• Monoisotopic Mass: 181.94796011
• SMILES: C(#C)c1ncc(cn1)Br
• Canonical SMILES: C#Cc1ncc(cn1)Br
• InChI: InChI=1S/C6H3BrN2/c1-2-6-8-3-5(7)4-9-6/h1,3-4H
• InChIKey: ZHOLVGVOMDUCDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethynylpyrimidine
• IUPAC Traditional name: 5-bromo-2-ethynylpyrimidine
• Synonyms: (5-Bromopyrimidin-2-yl)acetylene; 5-Bromo-2-ethynyl-1,3-diazine; 5-Bromo-2-ethynylpyrimidine

Database IDs

• CAS Number: 1135283-08-7
• MDL Number: MFCD11840983
• PubChem SID: 162047728
• PubChem CID: 40148038

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6861585
• LogD (pH = 7.4): 1.6861593
• Log P: 1.6861593
• Molar Refractivity: 35.1783 cm^3
• Polarizability: 14.04263 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 128 °C; 127-128°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%