CRT0066101 dihydrochloride - ≥98% , CAS No.1883545-60-5

CAS: 1883545-60-5 Cat. No.: C275429 Molecular Weight: 411.33 EC Number: 890-584-0 PubChem CID: 136664697

GRADE & PURITY ≥98%

Synonyms

CRT0066101 2HCl | 2-[4-[[(2R)-2-Aminobutyl]amino]pyrimidin-2-yl]-4-(1-methyl-1H-pyrazol-4-yl)phenoldihydrochloride

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

CRT0066101 2HCl | 2-[4-[[(2R)-2-Aminobutyl]amino]pyrimidin-2-yl]-4-(1-methyl-1H-pyrazol-4-yl)phenoldihydrochloride

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent and selective protein kinase D inhibitor (IC 50 values are 1, 2 and 2.5 nM at PKD1, PKD3 and PKD2, respectively). Reduces proliferation of pancreatic cancer cells. Orally active. Antitumor agent. Active in vivo and in vitro .

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504773478
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773478
• Canonical Smiles: CCC(CNC1=NC(=NC=C1)C2=C(C=CC(=C2)C3=CN(N=C3)C)O)N.Cl.Cl
• IUPAC Name: 2-[4-[[(2R)-2-aminobutyl]amino]pyrimidin-2-yl]-4-(1-methylpyrazol-4-yl)phenol;dihydrochloride
• InChIKey: CXYCRYGNFKDPRH-FMOMHUKBSA-N
• INCHI: 1S/C18H22N6O.2ClH/c1-3-14(19)10-21-17-6-7-20-18(23-17)15-8-12(4-5-16(15)25)13-9-22-24(2)11-13;;/h4-9,11,14,25H,3,10,19H2,1-2H3,(H,20,21,23);2*1H/t14-;;/m1../s1
• PubChem CID: 136664697
• Molecular Weight: 411.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Secondary alkylarylamines 1-hydroxy-2-unsubstituted benzenoids Pyrimidines and pyrimidine derivatives Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Hydrazones Carboximidamides Azacyclic compounds Amidines Organopnictogen compounds Organooxygen compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - 1-hydroxy-2-unsubstituted benzenoid - Secondary aliphatic/aromatic amine - Phenol - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Secondary amine - Hydrazone - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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: Soluble in water to 100 mM
• Sensitivity: Moisture sensitive
• Molecular Weight: 411.300 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 410.139 Da
• Monoisotopic Mass: 410.139 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 411.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

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