methyl 6-bromo-1H-indazole-3-carboxylate

• ChemBase ID: 90806
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: [nH]1c2cc(ccc2c(n1)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1n[nH]c2c1ccc(c2)Br
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8/h2-4H,1H3,(H,11,12)
• InChIKey: FIPMZRPZSZXFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-1H-indazole-3-carboxylate
• IUPAC Traditional name: methyl 6-bromo-1H-indazole-3-carboxylate
• Synonyms: 6-Bromo-3-(methoxycarbonyl)-1H-indazole; Methyl 6-bromo-1H-indazole-3-carboxylate

Database IDs

• CAS Number: 885278-42-2
• MDL Number: MFCD07371573
• PubChem SID: 162077537
• PubChem CID: 46784006

CALCULATED PROPERTIES

• Acid pKa: 9.204175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.254304
• LogD (pH = 7.4): 2.2477899
• Log P: 2.2543876
• Molar Refractivity: 55.3492 cm^3
• Polarizability: 21.900064 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