5-bromo-1,4-dimethyl-1H-indazole

• ChemBase ID: 65133
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: c1(ccc2n(ncc2c1C)C)Br
• Canonical SMILES: Brc1ccc2c(c1C)cnn2C
• InChI: InChI=1S/C9H9BrN2/c1-6-7-5-11-12(2)9(7)4-3-8(6)10/h3-5H,1-2H3
• InChIKey: WUBOGWOQGQGGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,4-dimethyl-1H-indazole
• IUPAC Traditional name: 5-bromo-1,4-dimethylindazole
• Synonyms: 5-Bromo-1,4-dimethyl-1H-indazole

Database IDs

• CAS Number: 1159511-80-4
• MDL Number: MFCD12028624
• PubChem SID: 162030872
• PubChem CID: 44119457

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7021294
• LogD (pH = 7.4): 2.7021575
• Log P: 2.7021577
• Molar Refractivity: 63.9531 cm^3
• Polarizability: 20.864485 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%