methyl 3-bromo-1H-indazole-7-carboxylate

• ChemBase ID: 90596
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: [nH]1c2c(cccc2c(n1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc2c1[nH]nc2Br
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)6-4-2-3-5-7(6)11-12-8(5)10/h2-4H,1H3,(H,11,12)
• InChIKey: TZGIJSHGAUIOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-1H-indazole-7-carboxylate
• IUPAC Traditional name: methyl 3-bromo-1H-indazole-7-carboxylate
• Synonyms: 3-Bromo-7-(methoxycarbonyl)-1H-indazole; Methyl 3-bromo-1H-indazole-7-carboxylate

Database IDs

• PubChem SID: 162104776
• PubChem CID: 53395595

CALCULATED PROPERTIES

• Acid pKa: 9.158211
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.273966
• LogD (pH = 7.4): 2.2667315
• Log P: 2.2740593
• Molar Refractivity: 56.5634 cm^3
• Polarizability: 21.953245 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