methyl 6-bromo-1H-indazole-4-carboxylate

• ChemBase ID: 63509
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c12cn[nH]c1cc(Br)cc2C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc2c1cn[nH]2
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)6-2-5(10)3-8-7(6)4-11-12-8/h2-4H,1H3,(H,11,12)
• InChIKey: FEPRHRPOKPTRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-1H-indazole-4-carboxylate
• IUPAC Traditional name: methyl 6-bromo-1H-indazole-4-carboxylate
• Synonyms: Methyl 6-bromo-1H-indazole-4-carboxylate

Database IDs

• CAS Number: 885518-49-0
• MDL Number: MFCD07781319
• PubChem SID: 162029248
• PubChem CID: 24728062

CALCULATED PROPERTIES

• Acid pKa: 9.75402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0685103
• LogD (pH = 7.4): 2.0666664
• Log P: 2.0685372
• Molar Refractivity: 55.7212 cm^3
• Polarizability: 21.891401 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%