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

• ChemBase ID: 63150
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1cc(C(=O)OC)cc2c(n[nH]c12)Br
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(Br)n[nH]2
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)5-2-3-7-6(4-5)8(10)12-11-7/h2-4H,1H3,(H,11,12)
• InChIKey: JEPZKKWEBQAHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-1H-indazole-5-carboxylate
• IUPAC Traditional name: methyl 3-bromo-1H-indazole-5-carboxylate
• Synonyms: Methyl 3-bromoindazole-5-carboxylate

Database IDs

• CAS Number: 1086391-06-1
• MDL Number: MFCD11045401
• PubChem SID: 162028889
• PubChem CID: 45790261

CALCULATED PROPERTIES

• Acid pKa: 12.302353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.274059
• LogD (pH = 7.4): 2.274054
• Log P: 2.2740593
• Molar Refractivity: 56.5634 cm^3
• Polarizability: 21.94759 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%