6-iodopyridine-2-carbohydrazide

• ChemBase ID: 21391
• Molecular Formular: C6H6IN3O
• Molecular Mass: 263.03581
• Monoisotopic Mass: 262.95555983
• SMILES: c1(cccc(n1)I)C(=O)NN
• Canonical SMILES: NNC(=O)c1cccc(n1)I
• InChI: InChI=1S/C6H6IN3O/c7-5-3-1-2-4(9-5)6(11)10-8/h1-3H,8H2,(H,10,11)
• InChIKey: SCUAHTXSISUBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodopyridine-2-carbohydrazide
• IUPAC Traditional name: 6-iodopyridine-2-carbohydrazide
• Synonyms: 6-Iodo-pyridine-2-carboxylic acid hydrazide; 6-Iodo-pyridine-2-carboxylic acid hydrazide

Database IDs

• CAS Number: 851102-43-7
• MDL Number: MFCD07779515
• PubChem SID: 160984698
• PubChem CID: 24229168

CALCULATED PROPERTIES

• Acid pKa: 13.800879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6565337
• LogD (pH = 7.4): 0.6571129
• Log P: 0.6571204
• Molar Refractivity: 50.1622 cm^3
• Polarizability: 19.146101 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-179°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H6IN3O

DETAILS

Sigma Aldrich - ADE000345

Other Notes
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