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

• ChemBase ID: 63152
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1c(C(=O)OC)cc2[nH]nc(Br)c2c1
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]nc2Br
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)5-2-3-6-7(4-5)11-12-8(6)10/h2-4H,1H3,(H,11,12)
• InChIKey: NXMJEXMODINMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-1H-indazole-6-carboxylate
• IUPAC Traditional name: methyl 3-bromo-1H-indazole-6-carboxylate
• Synonyms: Methyl 3-bromoindazole-6-carboxylate

Database IDs

• CAS Number: 192945-56-5
• MDL Number: MFCD11499017
• PubChem SID: 162028891
• PubChem CID: 18388154

CALCULATED PROPERTIES

• Acid pKa: 9.245575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2739828
• LogD (pH = 7.4): 2.268057
• Log P: 2.2740593
• Molar Refractivity: 56.5634 cm^3
• Polarizability: 21.950697 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%