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Chemistry
Heterocyclic Building Blocks
Pyrazines
Imidazo[1,2-b]pyridazin-6-amine
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Pyrazines
Imidazoles Pyridazines Amines Other Aromatic Heterocycles

[ CAS No. 6653-96-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 6653-96-9
Chemical Structure| 6653-96-9
Chemical Structure| 6653-96-9
Structure of 6653-96-9 * Storage: {[proInfo.prStorage]}
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For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 6653-96-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6653-96-9 ]

SDS Specification
Alternatived Products of [ 6653-96-9 ]

Product Details of [ 6653-96-9 ]

CAS No. :6653-96-9 MDL No. :MFCD10698052
Formula : C6H6N4 Boiling Point : -
Linear Structure Formula :- InChI Key :DCLWNTIANRACSB-UHFFFAOYSA-N
M.W : 134.14 Pubchem ID :10534704
Synonyms :

Calculated chemistry of [ 6653-96-9 ]

Physicochemical Properties

Num. heavy atoms : 10
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 : 37.39
TPSA : 56.21 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : -0.02
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : -0.2
Consensus Log Po/w : 0.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.33
Solubility : 6.35 mg/ml ; 0.0473 mol/l
Class : Very soluble
Log S (Ali) : -0.71
Solubility : 26.1 mg/ml ; 0.195 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.32
Solubility : 6.41 mg/ml ; 0.0478 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 6653-96-9 ]

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 [ 6653-96-9 ]

* 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 [ 6653-96-9 ]
  • Downstream synthetic route of [ 6653-96-9 ]

[ 6653-96-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 13493-79-3 ]
  • [ 6653-96-9 ]
Reference： [1] Organic Letters, 2013, vol. 15, # 14, p. 3734 - 3737
  • 2
  • [ 6775-78-6 ]
  • [ 6653-96-9 ]
Reference： [1] Journal of Antibiotics, 2000, vol. 53, # 10, p. 1053 - 1070
[2] Patent: US4942159, 1990, A,
  • 3
  • [ 13526-73-3 ]
  • [ 6653-96-9 ]
Reference： [1] Synthesis, 1980, # 10, p. 830 - 831

Tags: 6653-96-9 synthesis path| 6653-96-9 SDS| 6653-96-9 COA| 6653-96-9 purity| 6653-96-9 application| 6653-96-9 NMR| 6653-96-9 COA| 6653-96-9 structure

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