1-Cyanocyclopropaneacetic Acid - CAS 1803588-23-9
Catalog: |
BB062591 |
Product Name: |
1-Cyanocyclopropaneacetic Acid |
CAS: |
1803588-23-9 |
Synonyms: |
2-(1-cyanocyclopropyl)acetic acid; Cyclopropaneacetic acid, 1-cyano-; 2-(1-cyanocyclopropyl)aceticacid |
IUPAC Name: | 2-(1-cyanocyclopropyl)acetic acid |
Description: | 1-Cyanocyclopropaneacetic Acid is used in the preparation of 2,3-dihydroindole-1-carboxamide compounds as RORγ modulators, which are useful for treatment of retinoic acid receptor-related orphan receptor RORγ and/or RORγt mediated diseases. |
Molecular Weight: | 125.13 |
Molecular Formula: | C6H7NO2 |
Canonical SMILES: | C1CC1(CC(=O)O)C#N |
InChI: | InChI=1S/C6H7NO2/c7-4-6(1-2-6)3-5(8)9/h1-3H2,(H,8,9) |
InChI Key: | NOZDYYIGNWYVNI-UHFFFAOYSA-N |
References: | Narjes, F.; et al. U.S. Pat. Appl. Publ. 112 pp. Patent 2017 CODEN:USXXCO. |
Complexity: | 185 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 125.047678466 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 125.047678466 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 61.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.2 |
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