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Chemistry
Heterocyclic Building Blocks
Pyrimidines
pyrazolo-pyrimidine
4,6-Dichloro-1-ethyl-1H-pyrazolo[3,4-d]pyrimidine
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Pyrimidines
Pyrazoles Chlorides Other Aromatic Heterocycles
pyrazolo-pyrimidine
pyrazolopyrimidine chloro-pyrazolopyrimidine

[ CAS No. 864292-48-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 864292-48-8
Chemical Structure| 864292-48-8
Chemical Structure| 864292-48-8
Structure of 864292-48-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 864292-48-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 864292-48-8 ]

SDS Specification
Alternatived Products of [ 864292-48-8 ]
Product Citations

Product Details of [ 864292-48-8 ]

CAS No. :864292-48-8 MDL No. :MFCD16249852
Formula : C7H6Cl2N4 Boiling Point : -
Linear Structure Formula :- InChI Key :MBSDYSAYKSKMQZ-UHFFFAOYSA-N
M.W : 217.06 Pubchem ID :58345958
Synonyms :

Calculated chemistry of [ 864292-48-8 ]      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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.154 mg/ml ; 0.000707 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.234 mg/ml ; 0.00108 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 : 1.92

Safety of [ 864292-48-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 864292-48-8 ]

* 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.

  • Upstream synthesis route of [ 864292-48-8 ]
  • Downstream synthetic route of [ 864292-48-8 ]

[ 864292-48-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1174631-06-1 ]
  • [ 864292-48-8 ]
Reference： [1] Patent: WO2009/97446, 2009, A1, . Location in patent: Page/Page column 66; 67
  • 2
  • [ 624-80-6 ]
  • [ 50270-27-4 ]
  • [ 864292-48-8 ]
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 24, p. 6830 - 6835
[2] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 4, p. 1440 - 1444

Tags: 864292-48-8 synthesis path| 864292-48-8 SDS| 864292-48-8 COA| 864292-48-8 purity| 864292-48-8 application| 864292-48-8 NMR| 864292-48-8 COA| 864292-48-8 structure

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Categories
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Pyrazoles
chloro-pyrazolopyrimidine
Chemistry
Heterocyclic Building Blocks
Pyrazoles
pyrazolo-pyrimidine
Chemistry
Heterocyclic Building Blocks
Pyrazoles
pyrazolopyrimidine
Chemistry
Heterocyclic Building Blocks
Pyrimidines
chloro-pyrazolopyrimidine
Chemistry
Heterocyclic Building Blocks
Pyrimidines
pyrazolo-pyrimidine
Chemistry
Heterocyclic Building Blocks
Pyrimidines
pyrazolopyrimidine
Chemistry
Heterocyclic Building Blocks
Other Aromatic Heterocycles
Chemistry
Organic Building Blocks
Chlorides

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
Historical Records

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[ 864292-48-8 ]

Chlorides

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[ 864292-48-8 ]

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