PETCM - Moligand™, ≥99%(HPLC) , Activator of Caspase 3, CAS No.10129-56-3, Activator of Caspase 3

CAS: 10129-56-3 Cat. No.: P288415 Formula: C₈H₈Cl₃NO Molecular Weight: 240.52 EC Number: 634-432-1 PubChem CID: 224859

GRADE & PURITY Moligand™, ≥99%(HPLC)

Synonyms

1,1,1-trichloro-3-(pyridin-4-yl)propan-2-ol | HMS3676F10 | SCHEMBL4017513 | N-t-butyloxycarbonyl beta-alanine | BRD-A93477898-001-03-4 | SMP2_000143 | Q27088305 | 1-(trichloromethyl)-2-(4-pyridine)ethanol | Cambridge id 5156091 | CCG-2272 | NSC-13699 | SR

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1,1,1-trichloro-3-(pyridin-4-yl)propan-2-ol | HMS3676F10 | SCHEMBL4017513 | N-t-butyloxycarbonyl beta-alanine | BRD-A93477898-001-03-4 | SMP2_000143 | Q27088305 | 1-(trichloromethyl)-2-(4-pyridine)ethanol | Cambridge id 5156091 | CCG-2272 | NSC-13699 | SR

Specifications & Purity

Moligand™, ≥99%(HPLC)

Biochemical and Physiological Mechanisms

Caspase-3 activator. Acts via inhibition of the oncoprotein ProT, therefore stimulates apoptosome formation and subsequent caspase-3 activation in a cytochrome c-dependent manner.

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.

Grade

Moligand™

Action Type

ACTIVATOR

Mechanism of action

Activator of Caspase 3

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 528766576
• Canonical Smiles: C1=CN=CC=C1CC(C(Cl)(Cl)Cl)O
• IUPAC Name: 1,1,1-trichloro-3-pyridin-4-ylpropan-2-ol
• InChIKey: NGTDJJKTGRNNAU-UHFFFAOYSA-N
• INCHI: 1S/C8H8Cl3NO/c9-8(10,11)7(13)5-6-1-3-12-4-2-6/h1-4,7,13H,5H2
• Isomeric SMILES: C1=CN=CC=C1CC(C(Cl)(Cl)Cl)O
• PubChem CID: 224859
• Molecular Weight: 240.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Secondary alcohols Chlorohydrins Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Chlorohydrin - Halohydrin - Secondary alcohol - Azacycle - Alkyl halide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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)

CASP3 Tchem Caspase-3 (0 Activities)

Discover Target: CASP3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: Solvent:1eq. HCl, Max Conc. mg/mL: 12.03, Max Conc. mM: 50
• Molecular Weight: 240.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 238.967 Da
• Monoisotopic Mass: 238.967 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 154.000
• 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