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Chemistry
Heterocyclic Building Blocks
Pyrimidines
pyrrolopyrimidine
4,5-Dichloro-7H-pyrrolo[2,3-d]pyrimidine
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Pyrimidines
Pyrroles Chlorides Other Aromatic Heterocycles
pyrrolopyrimidine

[ CAS No. 115093-90-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 115093-90-8
Chemical Structure| 115093-90-8
Structure of 115093-90-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 115093-90-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 115093-90-8 ]

SDS Specification
Alternatived Products of [ 115093-90-8 ]
Product Citations

Product Details of [ 115093-90-8 ]

CAS No. :115093-90-8 MDL No. :MFCD09999173
Formula : C6H3Cl2N3 Boiling Point : -
Linear Structure Formula :- InChI Key :VFTPONHUNNOSKG-UHFFFAOYSA-N
M.W : 188.01 Pubchem ID :11106092
Synonyms :

Calculated chemistry of [ 115093-90-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.91
TPSA : 41.57 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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.176 mg/ml ; 0.000936 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.327 mg/ml ; 0.00174 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0318 mg/ml ; 0.000169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 115093-90-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 115093-90-8 ]

* 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.

  • Downstream synthetic route of [ 115093-90-8 ]

[ 115093-90-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 115093-90-8 ]
  • [ 163226-45-7 ]
  • C34H29Cl2N3O3 [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2009,vol. 52,p. 206 - 213

Tags: 115093-90-8 synthesis path| 115093-90-8 SDS| 115093-90-8 COA| 115093-90-8 purity| 115093-90-8 application| 115093-90-8 NMR| 115093-90-8 COA| 115093-90-8 structure

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Isomers
Categories
Chemistry
Heterocyclic Building Blocks
Pyrimidines
pyrrolopyrimidine
Chemistry
Heterocyclic Building Blocks
Pyrroles
pyrrolopyrimidine
Chemistry
Heterocyclic Building Blocks
Other Aromatic Heterocycles
Chemistry
Organic Building Blocks
Chlorides

Technical Information

• Alkyl Halide Occurrence • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling
Historical Records

Related Functional Groups of
[ 115093-90-8 ]

Chlorides

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Related Parent Nucleus of
[ 115093-90-8 ]

Other Aromatic Heterocycles

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