2-(pyridin-4-ylsulfanyl)acetohydrazide dihydrochloride

• ChemBase ID: 245572
• Molecular Formular: C7H11Cl2N3OS
• Molecular Mass: 256.15274
• Monoisotopic Mass: 254.99998835
• SMILES: C(=O)(NN)CSc1ccncc1.Cl.Cl
• Canonical SMILES: NNC(=O)CSc1ccncc1.Cl.Cl
• InChI: InChI=1S/C7H9N3OS.2ClH/c8-10-7(11)5-12-6-1-3-9-4-2-6;;/h1-4H,5,8H2,(H,10,11);2*1H
• InChIKey: SBEVMHPAYGEPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-ylsulfanyl)acetohydrazide dihydrochloride
• IUPAC Traditional name: 2-(pyridin-4-ylsulfanyl)acetohydrazide dihydrochloride
• Synonyms: 2-(pyridin-4-ylsulfanyl)acetohydrazide dihydrochloride

Database IDs

• MDL Number: MFCD23144093
• PubChem SID: 164301482
• PubChem CID: 71757740

CALCULATED PROPERTIES

• Acid pKa: 11.976586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.65725815
• LogD (pH = 7.4): -0.5545073
• Log P: -0.55297834
• Molar Refractivity: 49.1985 cm^3
• Polarizability: 18.80485 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.673

Product Information

• Purity: 95%