3-bromo-1H-indole-2-carbohydrazide

• ChemBase ID: 43383
• Molecular Formular: C9H8BrN3O
• Molecular Mass: 254.08332
• Monoisotopic Mass: 252.98507389
• SMILES: c1([nH]c2c(c1Br)cccc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]c2c(c1Br)cccc2
• InChI: InChI=1S/C9H8BrN3O/c10-7-5-3-1-2-4-6(5)12-8(7)9(14)13-11/h1-4,12H,11H2,(H,13,14)
• InChIKey: KGKOTYYYBJBGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-indole-2-carbohydrazide
• IUPAC Traditional name: 3-bromo-1H-indole-2-carbohydrazide
• Synonyms: 3-Bromo-1H-indole-2-carbohydrazide

Database IDs

• MDL Number: MFCD08444014
• PubChem SID: 162048146
• PubChem CID: 18526107

CALCULATED PROPERTIES

• Acid pKa: 10.994256
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.3140349
• LogD (pH = 7.4): 1.3148179
• Log P: 1.3149261
• Molar Refractivity: 58.2073 cm^3
• Polarizability: 22.573603 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194 °C; 192-194°C

Safety Information

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

Product Information

• Purity: >95%