4-bromo-1-methyl-1H-pyrrole-2-carbohydrazide

• ChemBase ID: 40197
• Molecular Formular: C6H8BrN3O
• Molecular Mass: 218.05122
• Monoisotopic Mass: 216.98507389
• SMILES: c1(n(cc(c1)Br)C)C(=O)NN
• Canonical SMILES: Cn1cc(cc1C(=O)NN)Br
• InChI: InChI=1S/C6H8BrN3O/c1-10-3-4(7)2-5(10)6(11)9-8/h2-3H,8H2,1H3,(H,9,11)
• InChIKey: VELDGYAVRBJHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1H-pyrrole-2-carbohydrazide
• IUPAC Traditional name: 4-bromo-1-methylpyrrole-2-carbohydrazide
• Synonyms: 4-Bromo-1-methyl-1H-pyrrole-2-carboxylic acid hydrazide; 4-Bromo-1-methyl-1H-pyrrole-2-carbohydrazide

Database IDs

• MDL Number: MFCD07838416
• PubChem SID: 162044960
• PubChem CID: 8899675

CALCULATED PROPERTIES

• Acid pKa: 14.818538
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.51872015
• LogD (pH = 7.4): 0.5197117
• Log P: 0.51972437
• Molar Refractivity: 46.7763 cm^3
• Polarizability: 17.059147 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168 °C; 166-168°C; 169 - 171°C
• Hydrophobicity(logP): 0.817

Safety Information

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

Product Information

• Purity: >95%; 95%