Determine the necessary mass, volume, or concentration for preparing a solution.
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| SKU | Size | Availability |
Price | Qty |
|---|---|---|---|---|
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B696559-250mg
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250mg |
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
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$34.90
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B696559-1g
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1g |
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
|
$96.90
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B696559-5g
|
5g |
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
|
$391.90
|
|
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B696559-25g
|
25g |
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
|
$1,368.90
|
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| Specifications & Purity | ≥95% |
|---|
Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoquinolines and derivatives |
| Subclass | Benzylisoquinolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzylisoquinolines |
| Alternative Parents | Benzamides Benzoyl derivatives Tertiary carboxylic acid amides Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzylisoquinoline - Benzamide - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Nitrile - Carbonitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. |
| External Descriptors | Not available |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| IUPAC Name | 2-benzoyl-1H-isoquinoline-1-carbonitrile |
|---|---|
| INCHI | InChI=1S/C17H12N2O/c18-12-16-15-9-5-4-6-13(15)10-11-19(16)17(20)14-7-2-1-3-8-14/h1-11,16H |
| InChIKey | HIRCCKPODGFADB-UHFFFAOYSA-N |
| Smiles | C1=CC=C(C=C1)C(=O)N2C=CC3=CC=CC=C3C2C#N |
| Isomeric SMILES | C1=CC=C(C=C1)C(=O)N2C=CC3=CC=CC=C3C2C#N |
| PubChem CID | 230488 |
| Molecular Weight | 260.29 |
| Molecular Weight | 260.290 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 260.095 Da |
| Monoisotopic Mass | 260.095 Da |
| Topological Polar Surface Area | 44.100 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 441.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |