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[ CAS No. 4022-81-5 ] {[proInfo.proName]}

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Chemical Structure| 4022-81-5
Chemical Structure| 4022-81-5
Structure of 4022-81-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4022-81-5 ]

CAS No. :4022-81-5 MDL No. :MFCD00053020
Formula : C8H11Cl2N5 Boiling Point : -
Linear Structure Formula :- InChI Key :NAFSLMFLGYXGIF-UHFFFAOYSA-N
M.W : 248.11 Pubchem ID :458746
Synonyms :

Calculated chemistry of [ 4022-81-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 5.0
Molar Refractivity : 65.22
TPSA : 97.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 0.23
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.546 mg/ml ; 0.0022 mol/l
Class : Soluble
Log S (Ali) : -3.66
Solubility : 0.0544 mg/ml ; 0.000219 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.278 mg/ml ; 0.00112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 4022-81-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4022-81-5 ]

* 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 [ 4022-81-5 ]
  • Downstream synthetic route of [ 4022-81-5 ]

[ 4022-81-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4022-81-5 ]
  • [ 67-64-1 ]
  • [ 152-53-4 ]
Reference: [1] Synthetic Communications, 2002, vol. 32, # 14, p. 2089 - 2100
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