CarboxyaMidotriazole orotate - ≥98% , CAS No.187739-60-2

CAS: 187739-60-2 Cat. No.: C412838 Molecular Weight: 580.76 PubChem CID: 11599548

GRADE & PURITY ≥98%

Synonyms

MS-30422 | AKOS040741506 | CAI Orotate | UNII-776C212QQH | HY-16125 | Carboxyamidotriazole (Orotate) | L-651582 Orotate | 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide;2,4-dioxo-1H-pyrimidine-6-carboxylic acid | CAI Orot

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Carboxyamidotriazole (L-651582, CAI) Orotate is an orally bioavailable inhibitor of signal transduction. Carboxyamidotriazole Orotate is a cytostatic inhibitor of nonvoltage-operated calcium channels and calcium channel-mediated signaling pathways. Carboxyamidotriazole Orotate shows anti-tumor, anti-inflammatory and antiangiogenic effects.

Specifications

Synonyms

MS-30422 | AKOS040741506 | CAI Orotate | UNII-776C212QQH | HY-16125 | Carboxyamidotriazole (Orotate) | L-651582 Orotate | 5-amino-1-[[3, 5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide;2, 4-dioxo-1H-pyrimidine-6-carboxylic acid | CAI Orot

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Carboxyamidotriazole (L-651582, CAI) Orotate is an orally bioavailable inhibitor of signal transduction. Carboxyamidotriazole Orotate is a cytostatic inhibitor of nonvoltage-operated calcium channels and calcium channel-mediated signaling pathways. Carbox

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2Cl)CN3C(=C(N=N3)C(=O)N)N)Cl)Cl.C1=C(NC(=O)NC1=O)C(=O)O
• IUPAC Name: 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
• InChIKey: MNWOBDDXRRBONM-UHFFFAOYSA-N
• INCHI: 1S/C17H12Cl3N5O2.C5H4N2O4/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25;8-3-1-2(4(9)10)6-5(11)7-3/h1-6H,7,21H2,(H2,22,27);1H,(H,9,10)(H2,6,7,8,11)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2Cl)CN3C(=C(N=N3)C(=O)N)N)Cl)Cl.C1=C(NC(=O)NC1=O)C(=O)O
• PubChem CID: 11599548
• Molecular Weight: 580.76

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Hydropyrimidine carboxylic acids and derivatives Pyrimidinecarboxylic acids 2-heteroaryl carboxamides Benzoyl derivatives Dichlorobenzenes Pyrimidones Aryl chlorides Heteroaromatic compounds Vinylogous amides Vinylogous halides Triazoles Lactams Ureas Amino acids and derivatives Primary carboxylic acid amides Carboxylic acids Azacyclic compounds Primary amines Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Pyrimidine-6-carboxylic acid or derivatives - Hydropyrimidine carboxylic acid derivative - Pyrimidine-6-carboxylic acid - 2-heteroaryl carboxamide - Aryl ketone - 1,3-dichlorobenzene - Benzoyl - Pyrimidone - Chlorobenzene - Halobenzene - Pyrimidine - Aryl halide - Aryl chloride - Hydropyrimidine - Azole - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - 1,2,3-triazole - Ketone - Lactam - Urea - Carboxamide group - Primary carboxylic acid amide - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 580.800 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 579.023 Da
• Monoisotopic Mass: 579.023 Da
• Topological Polar Surface Area: 212.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 816.000
• 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

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