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[ CAS No. 110-04-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 110-04-3
Chemical Structure| 110-04-3
Structure of 110-04-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 110-04-3 ]

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Product Details of [ 110-04-3 ]

CAS No. :110-04-3 MDL No. :MFCD00069901
Formula : C2H6O6S2 Boiling Point : -
Linear Structure Formula :(CH2)2(SO3H)2 InChI Key :AFAXGSQYZLGZPG-UHFFFAOYSA-N
M.W : 190.20 Pubchem ID :8032
Synonyms :

Calculated chemistry of [ 110-04-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 32.8
TPSA : 125.5 ?2

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) : -8.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.47
Log Po/w (XLOGP3) : -2.0
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : -1.72
Log Po/w (SILICOS-IT) : -1.24
Consensus Log Po/w : -1.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 0.44
Solubility : 522.0 mg/ml ; 2.75 mol/l
Class : Highly soluble
Log S (Ali) : -0.11
Solubility : 147.0 mg/ml ; 0.774 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.61
Solubility : 769.0 mg/ml ; 4.05 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 110-04-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P303+P361+P353-P301+P330+P331-P405-P501-P305+P351+P338 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 110-04-3 ]

* 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 [ 110-04-3 ]

[ 110-04-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 383432-38-0 ]
  • [ 110-04-3 ]
  • E-2-methoxy-N-(3-{4-[3-methyl-4-(6-methyl-pyridin-3-yloxy)-phenylamino]-quinazolin-6-yl}-allyl)-acetamide hemiedisylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; butanone; The E-2-METHOXY-N- (3- {4- [3-METHYL-4- (6-METHYL-PYRIDIN-3-YLOXY)- PHENYLAMINO]- QUINAZOLIN-6-YL}-ALLYL)-ACETAMIDE edisylate complex was synthesized by dissolving 0.5 equivalents of 1,2 ethanedisulfonic acid in 80: 20 methyl ethyl ketone (MEK)/METHANOL (MEOH) (V/V). The E-2-METHOXY-N- (3- {4- [3-METHYL-4- (6-METHYL-PYRIDIN-3-YLOXY)-PHENYLAMINO]- QUINAZOLIN-6-YL}-ALLYL)-ACETAMIDE free base, prepared according to the method of Example 1,2 or 3 was dissolved in approximately 60: 40 MEK/MeOH (v/v), and added dropwise to the 1,2- ethanedisulfonic acid solution with stirring. Initially, an oil was formed which later crystallized into solid powders. The material was determined to be an anhydrous hemiedisylate by elemental analysis
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