2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetohydrazide

• ChemBase ID: 72317
• Molecular Formular: C8H12N4OS
• Molecular Mass: 212.27208
• Monoisotopic Mass: 212.07318202
• SMILES: c1c(nc(nc1C)SCC(=O)NN)C
• Canonical SMILES: NNC(=O)CSc1nc(C)cc(n1)C
• InChI: InChI=1S/C8H12N4OS/c1-5-3-6(2)11-8(10-5)14-4-7(13)12-9/h3H,4,9H2,1-2H3,(H,12,13)
• InChIKey: RLCZMVPGNOZVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetohydrazide
• Synonyms: 2-[(4,6-Dimethylpyrimidin-2-yl)thio]acetohydrazide; (4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-acetic acid hydrazide

Database IDs

• MDL Number: MFCD00181595
• PubChem SID: 162037355
• PubChem CID: 668161

CALCULATED PROPERTIES

• Acid pKa: 11.898132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32346857
• LogD (pH = 7.4): -0.3173808
• Log P: -0.31728995
• Molar Refractivity: 57.1487 cm^3
• Polarizability: 21.491282 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.169

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%