4-hydrazinyl-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 44756
• Molecular Formular: C5H8N4S
• Molecular Mass: 156.20882
• Monoisotopic Mass: 156.04696728
• SMILES: n1c(nccc1NN)SC
• Canonical SMILES: CSc1nccc(n1)NN
• InChI: InChI=1S/C5H8N4S/c1-10-5-7-3-2-4(8-5)9-6/h2-3H,6H2,1H3,(H,7,8,9)
• InChIKey: AHMAKFIBYJTQAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104408-29-9
• MDL Number: MFCD01223746
• PubChem SID: 162049519
• PubChem CID: 13590472

CALCULATED PROPERTIES

• Acid pKa: 19.378546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2569547
• LogD (pH = 7.4): 1.3416439
• Log P: 1.3428388
• Molar Refractivity: 45.4474 cm^3
• Polarizability: 16.026617 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 °C; 143-145°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%