tert-Butyl 7-Amino-4,5-dihydro-1H-benzo[d]azepine-3(2H)-carboxylate - CAS 118454-24-3
Catalog: |
BB061551 |
Product Name: |
tert-Butyl 7-Amino-4,5-dihydro-1H-benzo[d]azepine-3(2H)-carboxylate |
CAS: |
118454-24-3 |
Synonyms: |
7-Amino-2,3,4,5-tetrahydro-1H-benzo[d]azepine-3-carboxylic Acid tert-Butyl Ester |
IUPAC Name: | tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate |
Description: | tert-Butyl 7-amino-4,5-dihydro-1H-benzo[d]azepine-3(2H)-carboxylate is a useful research chemical used as a dopamine and serotonin receptor antagonist for treatment of schizophrenia. |
Molecular Weight: | 262.34 |
Molecular Formula: | C15H22N2O2 |
Canonical SMILES: | CC(C)(C)OC(=O)N1CCC2=C(CC1)C=C(C=C2)N |
InChI: | InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-8-6-11-4-5-13(16)10-12(11)7-9-17/h4-5,10H,6-9,16H2,1-3H3 |
InChI Key: | PNIRXSPRJRSPJH-UHFFFAOYSA-N |
Melting Point: | 100 - 102°C |
Solubility: | Chloroform (Slightly), Ethyl Acetate (Slightly) |
Appearance: | Pale Yellow to Pale Beige Solid |
Storage: | -20°C, Inert atmosphere |
References: | Garzya, V., et al. Bioorganic Med. Chem. Lett. 17, 2, 400-5 (2007). |
Complexity: | 325 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 262.168127949 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 262.168127949 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 55.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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