Imidazole-4-acetic Acid Hydrochloride - 10mM in DMSO , CAS No.3251-69-2

CAS: 3251-69-2 Cat. No.: I423319 Molecular Weight: 162.57 Beilstein Registry Number: 25(3/4)742 EC Number: 221-840-6

GRADE & PURITY 10mM in DMSO

Synonyms

2-(1H-Imidazol-5-yl)acetic acid, HCl | 4-Imidazoleacetic acid hydrochloride | NCGC00093984-01 | Tox21_500609 | 1H-IMIDAZOLE-5-ACETIC ACID, HYDROCHLORIDE (1:1) | Z2738358143 | 1,4naphtaquinone | HMS1921L16 | Q22133107 | 2,4,6-TRINITROBENZOIC ACID [MI] | AC

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

4-Imidazoleacetic acid hydrochloride was used in the synthesis of:imidazolyl-polyethylenimine modified nanoparticles;pyridyl and imidazoyl functionalized carboproteins, potential metal ion chelators.

Specifications

Synonyms

2-(1H-Imidazol-5-yl)acetic acid, HCl | 4-Imidazoleacetic acid hydrochloride | NCGC00093984-01 | Tox21_500609 | 1H-IMIDAZOLE-5-ACETIC ACID, HYDROCHLORIDE (1:1) | Z2738358143 | 1, 4naphtaquinone | HMS1921L16 | Q22133107 | 2, 4, 6-TRINITROBENZOIC ACID [MI] | AC

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Competitive antagonist at GABAC receptors.

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=C(NC=N1)CC(=O)O.Cl
• IUPAC Name: 2-(1H-imidazol-5-yl)acetic acid;hydrochloride
• InChIKey: MWHLCFYPFGFBQO-UHFFFAOYSA-N
• INCHI: 1S/C5H6N2O2.ClH/c8-5(9)1-4-2-6-3-7-4;/h2-3H,1H2,(H,6,7)(H,8,9);1H
• Isomeric SMILES: C1=C(NC=N1)CC(=O)O.Cl
• WGK Germany: 3
• Molecular Weight: 162.57
• Beilstein: 25(3/4)742
• Reaxy-Rn: 4006859
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4006859&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Imidazolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Imidazolyl carboxylic acids and derivatives
• Alternative Parents: Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazolyl carboxylic acid derivative - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Carbonyl group - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.
• 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)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

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

Associated Targets(non-human)

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

nfo Endonuclease 4 (425 Activities)

Discover Target: nfo

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 225 °C
• Molecular Weight: 162.570 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 162.02 Da
• Monoisotopic Mass: 162.02 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 116.000
• 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