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Chemistry
Heterocyclic Building Blocks
Purines
chloro-purine
2,6-Dichloro-9-ethyl-9H-purine
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Purines
Chlorides
chloro-purine

[ CAS No. 190655-14-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 190655-14-2
Chemical Structure| 190655-14-2
Chemical Structure| 190655-14-2
Structure of 190655-14-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 190655-14-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 190655-14-2 ]

SDS Specification
Alternatived Products of [ 190655-14-2 ]
Product Citations

Product Details of [ 190655-14-2 ]

CAS No. :190655-14-2 MDL No. :MFCD11047296
Formula : C7H6Cl2N4 Boiling Point : -
Linear Structure Formula :- InChI Key :PRESUDAFHFFHLT-UHFFFAOYSA-N
M.W : 217.06 Pubchem ID :21988325
Synonyms :

Calculated chemistry of [ 190655-14-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.41
TPSA : 43.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.107 mg/ml ; 0.000492 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.129 mg/ml ; 0.000593 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.0922 mg/ml ; 0.000425 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 190655-14-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 190655-14-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 190655-14-2 ]

[ 190655-14-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 22821-77-8 ]
  • [ 190655-14-2 ]
  • 2-chloro-9-ethyl-6-(4-methanesulfonyl-benzyloxy)-9<i>H</i>-purine [ No CAS ]
Reference： [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2955 - 2958
  • 2
  • [ 10269-01-9 ]
  • [ 190655-14-2 ]
  • N-(3-bromobenzyl)-2-chloro-9-ethyl-9H-purine-6-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In N,N-dimethyl-formamide at 90℃; for 4h; 2.2General procedure for the synthesis of 3 General procedure: To a solution of2(5 mmol,1equiv) in DMF (10 mL) was added 3-bromobenzylamine (5 mmol, 1equiv) and K2CO3(5 mmol, 1equiv).Then the reaction mixture was stirred for 4 h at 90°C. Then the mixture was quenched with water (50ml) and extracted with ethyl acetate (2×50 mL).The combined organic layers werewashed with saturated NaCl solution anddried overanhydrous Na2SO4and concentrated under vacuumto give the corresponding target product3.
With potassium carbonate at 90℃; for 4h; 2 Step 2: Preparation of N- (3-bromobenzyl) -2-chloro-9-ethyl-9H-purine-6-amine General procedure: To 2,6-dichloro-9-isopropyl-9H-purine (5 mmol) was added to DMF (10 mL) and 3-bromobenzylamine (5 mmol) and K2CO3 (5 mmol) were added.The reaction mixture was then stirred at 90 ° C for 4 h.Water (50 ml) was then added to the reaction solution, and the mixture was extracted with ethyl acetate (2 x 50 ml).The combined organic layers were washed with a saturated sodium chloride solution,Anhydrous Na2SO4 was dried, filtered and concentrated in vacuo to give 1.63 g of a yellow solid with a yield of 86%.
Reference： [1]Yu, Yu; Ran, Dongzhi; Jiang, Junhao; Pan, Tao; Dan, Yanrong; Tang; Li, Wei; Zhang, Lin; Gan, LinLing; Gan, Zongjie [Bioorganic and Medicinal Chemistry Letters, 2019, vol. 29, # 16, p. 2136 - 2140]
[2]Current Patent Assignee: CHONGQING MEDICAL UNIVERSITY - CN110194769, 2019, A Location in patent: Paragraph 0064; 0067-0068; 0075-0076
  • 3
  • [ 220339-96-8 ]
  • [ 190655-14-2 ]
  • [ 2952975-63-0 ]
YieldReaction ConditionsOperation in experiment
72% With triethylamine In methanol at 50℃; for 12h; Inert atmosphere;
Reference： [1]Kuchukulla, Ratnakar Reddy; Hwang, Injeoung; Park, Sang Won; Moon, Sojeong; Kim, Suhn Hyung; Kim, Sumin; Chung, Hwan Won; Ji, Mi-Jung; Park, Hyun-Mee; Kong, Gu; Hur, Wooyoung [Pharmaceuticals, 2022, vol. 15, # 9]

Tags: 190655-14-2 synthesis path| 190655-14-2 SDS| 190655-14-2 COA| 190655-14-2 purity| 190655-14-2 application| 190655-14-2 NMR| 190655-14-2 COA| 190655-14-2 structure

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Categories
Chemistry
Heterocyclic Building Blocks
Purines
chloro-purine
Chemistry
Organic Building Blocks
Chlorides
chloro-purine

Technical Information

• Acid-Catalyzed α -Halogenation of Ketones • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • An Alkane are Prepared from an Haloalkane • Chloroalkane Synthesis with SOCI2 • Convert Haloalkanes into Alcohols by SN2 • Friedel-Crafts Alkylation of Benzene with Haloalkanes • General Reactivity • Grignard Reaction • Halogenation of Alkenes • Hiyama Cross-Coupling Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Methylation of Ammonia • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling
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