5-bromo-1,6-dimethyl-1H-indazole

• ChemBase ID: 88189
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: n1(c2c(cc(c(c2)C)Br)cn1)C
• Canonical SMILES: Brc1cc2cnn(c2cc1C)C
• InChI: InChI=1S/C9H9BrN2/c1-6-3-9-7(4-8(6)10)5-11-12(9)2/h3-5H,1-2H3
• InChIKey: GDVORDVVHXRNAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,6-dimethyl-1H-indazole
• IUPAC Traditional name: 5-bromo-1,6-dimethylindazole
• Synonyms: 5-Bromo-1,6-dimethyl-1H-indazole

Database IDs

• MDL Number: MFCD12028625
• PubChem SID: 162075208
• PubChem CID: 44119458

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.702142
• LogD (pH = 7.4): 2.7021575
• Log P: 2.7021577
• Molar Refractivity: 63.9531 cm^3
• Polarizability: 20.864552 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