1-Benzyl-4-carboxy-pyridinium Ethyl Ester Bromide - CAS 23019-61-6
Catalog: |
BB073773 |
Product Name: |
1-Benzyl-4-carboxy-pyridinium Ethyl Ester Bromide |
CAS: |
23019-61-6 |
Synonyms: |
4-(Ethoxycarbonyl)-1-(phenylmethyl)-pyridinium Bromide |
IUPAC Name: | ethyl 1-benzylpyridin-1-ium-4-carboxylatebromide |
Description: | Intermediate in the preparation of Iso Guvacine (I819560), a GABAA receptor agonist. |
Molecular Weight: | 322.2 |
Molecular Formula: | C15H16BrNO2 |
Canonical SMILES: | CCOC(=O)C1=CC=[N+](C=C1)CC2=CC=CC=C2.[Br-] |
InChI: | InChI=1S/C15H16NO2.BrH/c1-2-18-15(17)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H31H/q+1/p-1 |
InChI Key: | QDURSZTWSNZWLI-UHFFFAOYSA-M |
Solubility: | Methanol, Water |
Appearance: | White Solid |
Complexity: | 253 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 321.03644 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 321.03644 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 30.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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