4-chloro-6-hydrazinyl-2,5-dimethylpyrimidine

• ChemBase ID: 246628
• Molecular Formular: C6H9ClN4
• Molecular Mass: 172.61546
• Monoisotopic Mass: 172.05157399
• SMILES: c1(nc(nc(c1C)Cl)C)NN
• Canonical SMILES: NNc1nc(C)nc(c1C)Cl
• InChI: InChI=1S/C6H9ClN4/c1-3-5(7)9-4(2)10-6(3)11-8/h8H2,1-2H3,(H,9,10,11)
• InChIKey: VHOUIJPEINQDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-hydrazinyl-2,5-dimethylpyrimidine
• IUPAC Traditional name: 4-chloro-6-hydrazinyl-2,5-dimethylpyrimidine
• Synonyms: 4-chloro-6-hydrazinyl-2,5-dimethylpyrimidine

Database IDs

• MDL Number: MFCD18873777
• PubChem SID: 164302538
• PubChem CID: 63735591

CALCULATED PROPERTIES

• Acid pKa: 19.491247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5462523
• LogD (pH = 7.4): 1.870988
• Log P: 1.8772124
• Molar Refractivity: 48.2742 cm^3
• Polarizability: 16.614546 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.883

Product Information

• Purity: 95%