5-bromo-2-hydrazinylpyrimidine

• ChemBase ID: 10490
• Molecular Formular: C4H5BrN4
• Molecular Mass: 189.0133
• Monoisotopic Mass: 187.96975818
• SMILES: c1c(cnc(n1)NN)Br
• Canonical SMILES: NNc1ncc(cn1)Br
• InChI: InChI=1S/C4H5BrN4/c5-3-1-7-4(9-6)8-2-3/h1-2H,6H2,(H,7,8,9)
• InChIKey: JUOYVELUZXXEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydrazinylpyrimidine
• IUPAC Traditional name: 5-bromo-2-hydrazinylpyrimidine
• Synonyms: 5-Bromo-2-hydrazino-1,3-diazine; (5-Bromopyrimidin-2-yl)hydrazine; 5-Bromo-2-hydrazinopyrimidine; (5-Bromopyrimidin-2-yl)hydrazine

Database IDs

• CAS Number: 823-89-2
• MDL Number: MFCD03452780
• PubChem SID: 160973797
• PubChem CID: 2761038

CALCULATED PROPERTIES

• Acid pKa: 15.352829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87187195
• LogD (pH = 7.4): 0.8886976
• Log P: 0.88891673
• Molar Refractivity: 39.9978 cm^3
• Polarizability: 14.119737 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-207°C(dec); 205-207(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%