5-bromopyridine-3-carbohydrazide

• ChemBase ID: 29841
• Molecular Formular: C6H6BrN3O
• Molecular Mass: 216.03534
• Monoisotopic Mass: 214.96942383
• SMILES: c1(C(=O)NN)cc(Br)cnc1
• Canonical SMILES: NNC(=O)c1cncc(c1)Br
• InChI: InChI=1S/C6H6BrN3O/c7-5-1-4(2-9-3-5)6(11)10-8/h1-3H,8H2,(H,10,11)
• InChIKey: VERXTAUONOFMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-3-carbohydrazide
• IUPAC Traditional name: 5-bromopyridine-3-carbohydrazide
• Synonyms: 5-Bromopyridine-3-carbohydrazide; 5-Bromonicotinohydrazide

Database IDs

• CAS Number: 112193-41-6
• MDL Number: MFCD00173916
• PubChem SID: 160993148
• PubChem CID: 696365

CALCULATED PROPERTIES

• Acid pKa: 12.9645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.07777293
• LogD (pH = 7.4): 0.07848053
• Log P: 0.078490615
• Molar Refractivity: 45.0864 cm^3
• Polarizability: 16.690443 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C; 204-205°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 97%