5-bromo-1H-indazole-3-carbonitrile

• ChemBase ID: 87337
• Molecular Formular: C8H4BrN3
• Molecular Mass: 222.04146
• Monoisotopic Mass: 220.95885914
• SMILES: [nH]1c2ccc(cc2c(n1)C#N)Br
• Canonical SMILES: Brc1cc2c(n[nH]c2cc1)C#N
• InChI: InChI=1S/C8H4BrN3/c9-5-1-2-7-6(3-5)8(4-10)12-11-7/h1-3H,(H,11,12)
• InChIKey: QIULWQLXNFSZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-indazole-3-carbonitrile
• IUPAC Traditional name: 5-bromo-1H-indazole-3-carbonitrile
• Synonyms: 5-Bromo-3-cyano-1H-indazole; 5-Bromo-1H-indazole-3-carbonitrile

Database IDs

• CAS Number: 201227-39-6
• MDL Number: MFCD07371567
• PubChem SID: 162074443
• PubChem CID: 24728911

CALCULATED PROPERTIES

• Acid pKa: 10.03572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3069942
• LogD (pH = 7.4): 2.306028
• Log P: 2.3070068
• Molar Refractivity: 49.0455 cm^3
• Polarizability: 19.239445 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%