3,5-dibromo-2-hydrazinyl-1H-indole

• ChemBase ID: 44481
• Molecular Formular: C8H7Br2N3
• Molecular Mass: 304.96928
• Monoisotopic Mass: 302.90067124
• SMILES: c1(c(c2c([nH]1)ccc(c2)Br)Br)NN
• Canonical SMILES: NNc1[nH]c2c(c1Br)cc(cc2)Br
• InChI: InChI=1S/C8H7Br2N3/c9-4-1-2-6-5(3-4)7(10)8(12-6)13-11/h1-3,12-13H,11H2
• InChIKey: YZSADBGSTWXKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-hydrazinyl-1H-indole
• IUPAC Traditional name: 3,5-dibromo-2-hydrazinyl-1H-indole
• Synonyms: 3,5-Dibromo-2-hydrazino-1H-indole

Database IDs

• CAS Number: 937604-20-1
• MDL Number: MFCD09027183
• PubChem SID: 162049244
• PubChem CID: 18526265

CALCULATED PROPERTIES

• Acid pKa: 14.453209
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.9978313
• LogD (pH = 7.4): 3.0891488
• Log P: 3.0904467
• Molar Refractivity: 61.3501 cm^3
• Polarizability: 23.77168 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 230 °C; >230°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%