methyl 5-bromo-1H-indazole-7-carboxylate

• ChemBase ID: 90597
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: [nH]1c2c(cc(cc2cn1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc2c1[nH]nc2
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)7-3-6(10)2-5-4-11-12-8(5)7/h2-4H,1H3,(H,11,12)
• InChIKey: QQXHHJBRURQNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-1H-indazole-7-carboxylate
• IUPAC Traditional name: methyl 5-bromo-1H-indazole-7-carboxylate
• Synonyms: 5-Bromo-7-(methoxycarbonyl)-1H-indazole; Methyl 5-bromo-1H-indazole-7-carboxylate

Database IDs

• CAS Number: 898747-24-5
• MDL Number: MFCD08458991
• PubChem SID: 162104841
• PubChem CID: 24728927

CALCULATED PROPERTIES

• Acid pKa: 9.041754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0684123
• LogD (pH = 7.4): 2.0589817
• Log P: 2.0685372
• Molar Refractivity: 55.7212 cm^3
• Polarizability: 21.890194 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%; 97%