N-Carbomethoxyamoxapine - CAS 371971-25-4
Catalog: |
BB070619 |
Product Name: |
N-Carbomethoxyamoxapine |
CAS: |
371971-25-4 |
Synonyms: |
Amoxapine Methylformate; 4-(2-Chlorodibenz[b,f][1,4]oxazepin-11-yl)-1-piperazinecarboxylic Acid |
IUPAC Name: | methyl 4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxylate |
Description: | N-Carbomethoxyamoxapine is an artifact formed by phosgene in chloroform when used in the extraction of amoxapine (A634230) metabolites. |
Molecular Weight: | 371.82 |
Molecular Formula: | C19H18ClN3O3 |
Canonical SMILES: | COC(=O)N1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl |
InChI: | InChI=1S/C19H18ClN3O3/c1-25-19(24)23-10-8-22(9-11-23)18-14-12-13(20)6-7-16(14)26-17-5-3-2-4-15(17)21-18/h2-7,12H,8-11H2,1H3 |
InChI Key: | FQYXQCUSHAGYNK-UHFFFAOYSA-N |
References: | Moody, J.D., et. al. Biocatal. Biotransfor., 19, 155 (2001). |
Complexity: | 550 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 371.1036691 |
Formal Charge: | 0 |
Heavy Atom Count: | 26 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 371.1036691 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 54.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.9 |
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