Givinostat hydrochloride monohydrate - ≥95% , CAS No.732302-99-7

CAS: 732302-99-7 Cat. No.: G129672 Molecular Weight: 475.97 EC Number: 110-909-5

GRADE & PURITY ≥95%

Synonyms

ITF2357,Givinostat, Gavinostat | Givinostat hydrochloride monohydrate; ITF-2357 hydrochloride monohydrate | UNII-6R2GQ94CB5 | [6-(diethylaminomethyl)naphthalen-2-yl]methyl N-[4-(hydroxycarbamoyl)phenyl]carbamate;hydrate;hydrochloride | 2,4-bis(chloranyl)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

ITF2357, Givinostat, Gavinostat | Givinostat hydrochloride monohydrate; ITF-2357 hydrochloride monohydrate | UNII-6R2GQ94CB5 | [6-(diethylaminomethyl)naphthalen-2-yl]methyl N-[4-(hydroxycarbamoyl)phenyl]carbamate;hydrate;hydrochloride | 2, 4-bis(chloranyl)

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Potent hydroxamate-based inhibitor of Class I and Class HDACs (IC 50 = 7.5 - 16 nM).\xa0Reduces the release of pro-inflammatory cytokines, including TNFα, INFγ, IL-1α and IL-1β, from LPS stimulated PBMCs in vitro.

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.

Action Type

INHIBITOR

Note

Toxic, refer to SDS for further information . Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504764874
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764874
• Canonical Smiles: CCN(CC)CC1=CC2=C(C=C1)C=C(C=C2)COC(=O)NC3=CC=C(C=C3)C(=O)NO.O.Cl
• IUPAC Name: [6-(diethylaminomethyl)naphthalen-2-yl]methyl N-[4-(hydroxycarbamoyl)phenyl]carbamate;hydrate;hydrochloride
• InChIKey: FKGKZBBDJSKCIS-UHFFFAOYSA-N
• INCHI: 1S/C24H27N3O4.ClH.H2O/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30;;/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28);1H;1H2
• Isomeric SMILES: CCN(CC)CC1=CC2=C(C=C1)C=C(C=C2)COC(=O)NC3=CC=C(C=C3)C(=O)NO.O.Cl
• Molecular Weight: 475.97
• Reaxy-Rn: 25251084
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25251084&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Naphthalenes Benzoic acids and derivatives Benzoyl derivatives Aralkylamines Carbamate esters Trialkylamines Hydroxamic acids Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylcarbamic acid ester - Naphthalene - Benzoic acid or derivatives - Benzoyl - Aralkylamine - Carbamic acid ester - Amino acid or derivatives - Hydroxamic acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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

• Solubility: DMSO 95 mg/mL Water <1 mg/mL Ethanol 3 mg/mL
• Sensitivity: Moisture sensitive
• Molecular Weight: 476.000 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 475.187 Da
• Monoisotopic Mass: 475.187 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 575.000
• 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: 3

XLogP3