Benzamidine hydrochloride - 10mM in DMSO , CAS No.1670-14-0

CAS: 1670-14-0 Cat. No.: B422069 Molecular Weight: 156.61 Beilstein Registry Number: 3594959 EC Number: 216-795-4

GRADE & PURITY 10mM in DMSO

Synonyms

Benzenecarboximidamide, hydrochloride (1:1) | MFCD00009142 | AKOS008071554 | 0G112W4L27 | benzimidamide xhydrochloride | CAS-1670-14-0 | Benzamidine, HCl | HY-W018781 | MFCD00013025 | B3379 | Benzenecarboximidamide hydrochloride (1:1) | benzamidine hydroc

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Benzamidine and its derivatives serve as inhibitors of serine protease enzymes, namely tryptase, thrombin, and KLK11 (tripsin-like enzymes). The strong affinity of benzamidine for these enzymes has been exploited to crystallize and study spectra of thrombin complexes. Benzamidine inhibits the autoactivation of human blood coagulation factor VII, useful as a tool for studying the interactions between this and other relevant growth factors. A derivative of this compound has shown activity against the growth of colon cancer cells.
A serine protease enzyme inhibitor

Specifications

Synonyms

Benzenecarboximidamide, hydrochloride (1:1) | MFCD00009142 | AKOS008071554 | 0G112W4L27 | benzimidamide xhydrochloride | CAS-1670-14-0 | Benzamidine, HCl | HY-W018781 | MFCD00013025 | B3379 | Benzenecarboximidamide hydrochloride (1:1) | benzamidine hydroc

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=N)N.Cl
• IUPAC Name: benzenecarboximidamide;hydrochloride
• InChIKey: LZCZIHQBSCVGRD-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2.ClH/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H3,8,9);1H
• Isomeric SMILES: C1=CC=C(C=C1)C(=N)N.Cl
• WGK Germany: 3
• RTECS: CV6260000
• Molecular Weight: 156.61
• Beilstein: 3594959
• Reaxy-Rn: 3594959
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3594959&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Carboximidamides Carboxamidines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Carboximidamide - Carboxylic acid amidine - Amidine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

F11 Tchem Coagulation factor XI (1733 Activities)

Discover Target: F11

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KLK5 Tchem Kallikrein 5 (307 Activities)

Discover Target: KLK5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 167-171°C
• Molecular Weight: 156.610 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 156.045 Da
• Monoisotopic Mass: 156.045 Da
• Topological Polar Surface Area: 49.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 103.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

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2. Teng Li, Huijun Zhang, Cong Yu, Pang Wang, Hui Wang, Xiaoshuai Zhang, Yuandong Sun, Dan Liu, Tao Wang.  (2021)  Conjugated amidine ligands enhance the performance of perovskite nanocrystal blue light-emitting diodes prepared in air with green solvents.  Journal of Materials Chemistry C,  9  (43): (15488-15495).  [PMID:] [10.1039/D1TC03435A]

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