Methyl 3-Iodo-4,5,6,7-tetrahydro-1h-indazole-6-carboxylate - CAS 1803581-94-3
Catalog: |
BB059913 |
Product Name: |
Methyl 3-Iodo-4,5,6,7-tetrahydro-1h-indazole-6-carboxylate |
CAS: |
1803581-94-3 |
Synonyms: |
methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate |
IUPAC Name: | methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate |
Description: | Methyl 3-Iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate is an intermediate; used in preparation of substituted indazoles as RORgammaT inhibitors. |
Molecular Weight: | 306.1 |
Molecular Formula: | C9H11IN2O2 |
Canonical SMILES: | COC(=O)C1CCC2=C(C1)NN=C2I |
InChI: | InChI=1S/C9H11IN2O2/c1-14-9(13)5-2-3-6-7(4-5)11-12-8(6)10/h5H,2-4H2,1H3,(H,11,12) |
InChI Key: | ASGQEWAVHWBJRG-UHFFFAOYSA-N |
References: | Scott, Mark E., et al. PCT Int. Appl., (2017). |
Complexity: | 237 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 305.98653 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 305.98653 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 55Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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