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

• ChemBase ID: 63156
• Molecular Formular: C10H9BrN2O2
• Molecular Mass: 269.09466
• Monoisotopic Mass: 267.98473954
• SMILES: c1c(Br)cc2c(c(C(=O)OC)nn2C)c1
• Canonical SMILES: COC(=O)c1nn(c2c1ccc(c2)Br)C
• InChI: InChI=1S/C10H9BrN2O2/c1-13-8-5-6(11)3-4-7(8)9(12-13)10(14)15-2/h3-5H,1-2H3
• InChIKey: SJICLOHNXORMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 946427-77-6
• MDL Number: MFCD15071437
• PubChem SID: 162028895
• PubChem CID: 46942338

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3780637
• LogD (pH = 7.4): 2.3780637
• Log P: 2.3780637
• Molar Refractivity: 70.5652 cm^3
• Polarizability: 23.64234 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%