4-chloro-6-hydrazinylpyrimidine hydrate

• ChemBase ID: 293332
• Molecular Formular: C4H7ClN4O
• Molecular Mass: 162.57758
• Monoisotopic Mass: 162.03083854
• SMILES: NNc1cc(Cl)ncn1.O
• Canonical SMILES: NNc1cc(Cl)ncn1.O
• InChI: InChI=1S/C4H5ClN4.H2O/c5-3-1-4(9-6)8-2-7-3;/h1-2H,6H2,(H,7,8,9);1H2
• InChIKey: IIHHZGURMYRHBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-hydrazinylpyrimidine hydrate
• IUPAC Traditional name: 4-chloro-6-hydrazinylpyrimidine hydrate
• Synonyms: 4-Chloro-6-hydrazinylpyrimidine hydrate

Database IDs

• PubChem SID: 180678863
• PubChem CID: 71710959

CALCULATED PROPERTIES

• Acid pKa: 18.85542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79918456
• LogD (pH = 7.4): 0.8592353
• Log P: 0.8600575
• Molar Refractivity: 38.6086 cm^3
• Polarizability: 13.113123 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%