4-chloro-6-hydrazinylpyrimidin-2-amine

• ChemBase ID: 60599
• Molecular Formular: C4H6ClN5
• Molecular Mass: 159.57694
• Monoisotopic Mass: 159.0311729
• SMILES: c1(nc(nc(c1)NN)N)Cl
• Canonical SMILES: NNc1cc(Cl)nc(n1)N
• InChI: InChI=1S/C4H6ClN5/c5-2-1-3(10-7)9-4(6)8-2/h1H,7H2,(H3,6,8,9,10)
• InChIKey: PPECMSQKAVWRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-hydrazinylpyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-hydrazinylpyrimidin-2-amine
• Synonyms: 4-Chloro-6-hydrazinopyrimidin-2-amine; 4-chloro-6-hydrazinylpyrimidin-2-amine

Database IDs

• MDL Number: MFCD09046417
• PubChem SID: 162026340
• PubChem CID: 233791

CALCULATED PROPERTIES

• Acid pKa: 16.293118
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5136636
• LogD (pH = 7.4): 0.6175958
• Log P: 0.70991755
• Molar Refractivity: 43.255 cm^3
• Polarizability: 14.283723 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.875

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%