4-chloro-6-hydrazinyl-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 283981
• Molecular Formular: C5H7ClN4S
• Molecular Mass: 190.65388
• Monoisotopic Mass: 190.00799492
• SMILES: n1c(nc(cc1NN)Cl)SC
• Canonical SMILES: CSc1nc(NN)cc(n1)Cl
• InChI: InChI=1S/C5H7ClN4S/c1-11-5-8-3(6)2-4(9-5)10-7/h2H,7H2,1H3,(H,8,9,10)
• InChIKey: MIAZWEMERMKRCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-hydrazinyl-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-hydrazinyl-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-chloro-6-hydrazinyl-2-(methylsulfanyl)pyrimidine

Database IDs

• MDL Number: MFCD00974394
• PubChem SID: 180669512
• PubChem CID: 1484546

CALCULATED PROPERTIES

• Acid pKa: 18.70239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0412145
• LogD (pH = 7.4): 2.1651824
• Log P: 2.1670606
• Molar Refractivity: 51.3135 cm^3
• Polarizability: 18.014923 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.087

Product Information

• Purity: 95%