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

• ChemBase ID: 65130
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: c1(ccc2n(ncc2c1Br)C)C
• Canonical SMILES: Cc1ccc2c(c1Br)cnn2C
• InChI: InChI=1S/C9H9BrN2/c1-6-3-4-8-7(9(6)10)5-11-12(8)2/h3-5H,1-2H3
• InChIKey: IHCMWPGWHNBZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1159511-77-9
• MDL Number: MFCD12028620
• PubChem SID: 162030869
• PubChem CID: 44119454

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7021425
• LogD (pH = 7.4): 2.7021575
• Log P: 2.7021577
• Molar Refractivity: 63.9531 cm^3
• Polarizability: 20.869003 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%