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2-Benzoyl-1,2-dihydroisoquinoline-1-carbonitrile - ≥95%, high purity , CAS No.844-25-7

    Grade & Purity:
  • ≥95%
  • Cas Number:  844-25-7
  • Molecular Weight:  260.29
  • PubChem CID: 230488
In stock
Item Number
B696559
Grouped product items
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Availability
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B696559-250mg
250mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$34.90
B696559-1g
1g
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Production requires sourcing of materials. We appreciate your patience and understanding.
$96.90
B696559-5g
5g
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Production requires sourcing of materials. We appreciate your patience and understanding.
$391.90
B696559-25g
25g
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$1,368.90

Basic Description

Specifications & Purity ≥95%

Taxonomic Classification

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

Associated Targets(Human)

ATM Tchem Serine-protein kinase ATM (4198 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HEK293 (82097 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
POLI Tchem DNA polymerase iota (116820 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

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

Certificates(CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

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

Solution Calculators

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