3-bromopyridine-2-carbohydrazide

• ChemBase ID: 51728
• Molecular Formular: C6H6BrN3O
• Molecular Mass: 216.03534
• Monoisotopic Mass: 214.96942383
• SMILES: c1(C(=O)NN)ncccc1Br
• Canonical SMILES: NNC(=O)c1ncccc1Br
• InChI: InChI=1S/C6H6BrN3O/c7-4-2-1-3-9-5(4)6(11)10-8/h1-3H,8H2,(H,10,11)
• InChIKey: BXMRJTCWLHJABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridine-2-carbohydrazide
• IUPAC Traditional name: 3-bromopyridine-2-carbohydrazide
• Synonyms: 3-Bromo-2-pyridinecarbohydrazide

Database IDs

• MDL Number: MFCD16622811
• PubChem SID: 162056491
• PubChem CID: 49757458

CALCULATED PROPERTIES

• Acid pKa: 12.776887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46380848
• LogD (pH = 7.4): 0.4643326
• Log P: 0.46434096
• Molar Refractivity: 44.7144 cm^3
• Polarizability: 16.697428 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%