Methyl 2-(Propan-2-yl)-1H-imidazole-4-carboxylate - CAS 1249269-64-4
Catalog: |
BB059936 |
Product Name: |
Methyl 2-(Propan-2-yl)-1H-imidazole-4-carboxylate |
CAS: |
1249269-64-4 |
Synonyms: |
Methyl 2-Isopropyl-1H-imidazole-4-carboxylate |
IUPAC Name: | methyl 2-propan-2-yl-1H-imidazole-5-carboxylate |
Description: | Methyl 2-isopropyl-1H-imidazole-5-carboxylate is used in the preparation of tricyclic piperazine derivatives that are used as as inhibitors of PDE1 in the treatment of psychiatric disorders.. |
Molecular Weight: | 168.19 |
Molecular Formula: | C8H12N2O2 |
Canonical SMILES: | CC(C)C1=NC=C(N1)C(=O)OC |
InChI: | InChI=1S/C8H12N2O2/c1-5(2)7-9-4-6(10-7)8(11)12-3/h4-5H,1-3H3,(H,9,10) |
InChI Key: | RTORDFSBXDPJNX-UHFFFAOYSA-N |
References: | Burdi, Douglas. et al., U.S. Pat. Appl. Publ. (2016). |
Complexity: | 170 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 168.08987763 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 168.08987763 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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