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Chemistry
Heterocyclic Building Blocks
Pyrimidines
Aromatic Heterocycles ∩ Other Aromatic Heterocycles
7-Benzyl-4-chloro-7H-pyrrolo[2,3-d] pyrimidine
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Pyrimidines
Aryls Chlorides Other Aromatic Heterocycles Aromatic Heterocycles
Aromatic Heterocycles ∩ Other Aromatic Heterocycles
Aromatic Heterocycles ∩ Chlorides chloro-pyrrolopyrimidine Aromatic Heterocycles ∩ Aryls Other Aromatic Heterocycles ∩ Chlorides Other Aromatic Heterocycles ∩ Aryls Aryls ∩ Chlorides

[ CAS No. 16019-34-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 16019-34-4
Chemical Structure| 16019-34-4
Chemical Structure| 16019-34-4
Structure of 16019-34-4 * Storage: {[proInfo.prStorage]}
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For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 16019-34-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 16019-34-4 ]

SDS Specification
Alternatived Products of [ 16019-34-4 ]

Product Details of [ 16019-34-4 ]

CAS No. :16019-34-4 MDL No. :MFCD09953011
Formula : C13H10ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :KMWWCJXJJNHTQL-UHFFFAOYSA-N
M.W : 243.69 Pubchem ID :15185356
Synonyms :

Calculated chemistry of [ 16019-34-4 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.29
TPSA : 30.71 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 2.94
Consensus Log Po/w : 2.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.87
Solubility : 0.033 mg/ml ; 0.000135 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.0797 mg/ml ; 0.000327 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.26
Solubility : 0.00135 mg/ml ; 0.00000553 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 16019-34-4 ]

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 [ 16019-34-4 ]

* 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 [ 16019-34-4 ]
  • Downstream synthetic route of [ 16019-34-4 ]

[ 16019-34-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 100-44-7 ]
  • [ 3680-69-1 ]
  • [ 16019-34-4 ]
Reference： [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 19, p. 3884 - 3888
[2] Patent: US2002/19526, 2002, A1,
  • 2
  • [ 100-39-0 ]
  • [ 3680-69-1 ]
  • [ 16019-34-4 ]
Reference： [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 18, p. 5473 - 5482
  • 3
  • [ 186519-89-1 ]
  • [ 100-51-6 ]
  • [ 16019-34-4 ]
Reference： [1] Tetrahedron Letters, 1998, vol. 39, # 32, p. 5685 - 5688
  • 4
  • [ 3680-69-1 ]
  • [ 16019-34-4 ]
Reference： [1] Tetrahedron Letters, 1998, vol. 39, # 32, p. 5685 - 5688

Tags: 16019-34-4 synthesis path| 16019-34-4 SDS| 16019-34-4 COA| 16019-34-4 purity| 16019-34-4 application| 16019-34-4 NMR| 16019-34-4 COA| 16019-34-4 structure

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