2-(methylsulfanyl)pyridine-3-carbohydrazide

• ChemBase ID: 9789
• Molecular Formular: C7H9N3OS
• Molecular Mass: 183.23086
• Monoisotopic Mass: 183.04663292
• SMILES: c1cnc(c(c1)C(=O)NN)SC
• Canonical SMILES: CSc1ncccc1C(=O)NN
• InChI: InChI=1S/C7H9N3OS/c1-12-7-5(6(11)10-8)3-2-4-9-7/h2-4H,8H2,1H3,(H,10,11)
• InChIKey: CYHNGINJLSMDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyridine-3-carbohydrazide
• IUPAC Traditional name: 2-(methylsulfanyl)pyridine-3-carbohydrazide
• Synonyms: 2-(Methylthio)nicotinic acid hydrazide

Database IDs

• CAS Number: 232926-33-9
• MDL Number: MFCD01310832
• PubChem SID: 160973096
• PubChem CID: 2760081

CALCULATED PROPERTIES

• Acid pKa: 12.87195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5317124
• LogD (pH = 7.4): 0.5324025
• Log P: 0.53241265
• Molar Refractivity: 50.536 cm^3
• Polarizability: 18.611616 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false