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[ CAS No. 1039364-45-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1039364-45-8
Chemical Structure| 1039364-45-8
Chemical Structure| 1039364-45-8
Structure of 1039364-45-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1039364-45-8 ]

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Product Details of [ 1039364-45-8 ]

CAS No. :1039364-45-8 MDL No. :MFCD11505876
Formula : C6H3ClIN3 Boiling Point : -
Linear Structure Formula :- InChI Key :ACSUHYOSODMNIG-UHFFFAOYSA-N
M.W :279.47 Pubchem ID :24857907
Synonyms :

Calculated chemistry of [ 1039364-45-8 ]

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 : 0.0
Molar Refractivity : 50.71
TPSA : 30.19 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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0934 mg/ml ; 0.000334 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 1.33 mg/ml ; 0.00475 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.148 mg/ml ; 0.000528 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.25

Safety of [ 1039364-45-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1039364-45-8 ]

* 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 [ 1039364-45-8 ]

[ 1039364-45-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1039364-46-9 ]
  • [ 1039364-45-8 ]
YieldReaction ConditionsOperation in experiment
81% With triethylamine; trichlorophosphate for 6h; Heating / reflux; 1.1E IE. Preparation of 4-chloro-2-iodopyrrolo[l,2-f][l,2,4]triazine (Compound of Formula I); [0028] A solution of ID (50 mg, 0.19 mmol) in toluene (2 mL) was treated with POCl3 (0.02 mL, 0.23 mmol) and Et3N (0.023 mL, 0.17 mmol). The reaction mixture was heated to reflux for three hours and additional POCl3 (0.02 mL, 0.23 mmol) was added. After an additional three hours at reflux the reaction was cooled to ambient temperature and poured into ice cold saturated aqueous NaHCO3. The mixture was extracted with EtOAc (3 x 15 mL) and the combined organic layers were dried (Na2SO4), filtered and then concentrated to dryness to afford IE (43 mg, 81%). HPLC tR = 3.205 min (YMC S5 Combiscreen ODS 4.6 x 50 mm, 10-90% aqueous methanol containing 0.2% H3PO4, 4 min gradient, monitored at 254 nm). [M+H]+ = 280.16.
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