methyl 5-bromo-1H-indazole-3-carboxylate

• ChemBase ID: 63154
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1(ccc2c(c1)c(n[nH]2)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1n[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8/h2-4H,1H3,(H,11,12)
• InChIKey: WVNKCZKRGOOMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-1H-indazole-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-1H-indazole-3-carboxylate
• Synonyms: Methyl 5-bromo-1H-indazole-3-carboxylate; 5-Bromo-3-(methoxycarbonyl)-1H-indazole

Database IDs

• CAS Number: 78155-74-5
• MDL Number: MFCD07371572
• PubChem SID: 162028893
• PubChem CID: 12689298

CALCULATED PROPERTIES

• Acid pKa: 9.389181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2543328
• LogD (pH = 7.4): 2.2500665
• Log P: 2.2543876
• Molar Refractivity: 55.3492 cm^3
• Polarizability: 21.899826 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/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%