methyl 3-bromo-1H-indazole-4-carboxylate

• ChemBase ID: 812659
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1(n[nH]c2cccc(c12)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1cccc2c1c(Br)n[nH]2
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)5-3-2-4-6-7(5)8(10)12-11-6/h2-4H,1H3,(H,11,12)
• InChIKey: YRCSUTRLSRFUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-1H-indazole-4-carboxylate
• IUPAC Traditional name: methyl 3-bromo-1H-indazole-4-carboxylate
• Synonyms: METHYL-3-BROMOINDAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 885271-63-6

CALCULATED PROPERTIES

• Acid pKa: 9.412124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2740073
• LogD (pH = 7.4): 2.2699594
• Log P: 2.2740593
• Molar Refractivity: 56.5634 cm^3
• Polarizability: 21.954329 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%