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[ CAS No. 1379347-06-4 ] {[proInfo.proName]}

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Chemical Structure| 1379347-06-4
Chemical Structure| 1379347-06-4
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Product Details of [ 1379347-06-4 ]

CAS No. :1379347-06-4 MDL No. :MFCD18711555
Formula : C7H4ClIN2 Boiling Point : -
Linear Structure Formula :- InChI Key :GHJBGRCCZSJCCW-UHFFFAOYSA-N
M.W : 278.48 Pubchem ID :71741684
Synonyms :

Calculated chemistry of [ 1379347-06-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.92
TPSA : 17.3 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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.11
Solubility : 0.0215 mg/ml ; 0.0000772 mol/l
Class : Moderately soluble
Log S (Ali) : -3.11
Solubility : 0.216 mg/ml ; 0.000775 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0625 mg/ml ; 0.000224 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.27

Safety of [ 1379347-06-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1379347-06-4 ]

* 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.

  • Downstream synthetic route of [ 1379347-06-4 ]

[ 1379347-06-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1195251-29-6 ]
  • [ 1379347-06-4 ]
YieldReaction ConditionsOperation in experiment
98% With N-iodo-succinimide In N,N-dimethyl-formamide for 1h; 1.2 Step 2.
Preparation of 8-chloro-3-iodoimidazo[1,2-a]pyridine The compound prepared in step 1 above (40 g, 262 mmol) was dissolved in DMF (150 ml), to which N-iodo-succinimide (70.8 g, 315 mmol) was added, followed by stirring for 1 hour. The reaction mixture was washed with water. As a result, a target compound 8-chloro-3-iodoimidazo[1,2-a]pyridine (71.5 g, 98%) was obtained as a brown solid. MS m/z: 279[M+H]
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