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[ CAS No. 737-31-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 737-31-5
Chemical Structure| 737-31-5
Structure of 737-31-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 737-31-5 ]

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Product Details of [ 737-31-5 ]

CAS No. :737-31-5 MDL No. :MFCD00051544
Formula : C11H8I3N2NaO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZEYOIOAKZLALAP-UHFFFAOYSA-M
M.W : 635.90 Pubchem ID :23672589
Synonyms :
Diatrizoic acid sodium salt;Sodium amidotrizoate;Urovist Sodium;Triombrin;MD-50;Hypaque;Diatrizoate sodium

Calculated chemistry of [ 737-31-5 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 98.24
TPSA : 98.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : -12.35
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 3.02
Log Po/w (SILICOS-IT) : 3.48
Consensus Log Po/w : -0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.77
Solubility : 0.0109 mg/ml ; 0.0000171 mol/l
Class : Moderately soluble
Log S (Ali) : -3.43
Solubility : 0.235 mg/ml ; 0.00037 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.08
Solubility : 0.00534 mg/ml ; 0.00000839 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 737-31-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P284-P304+P340-P342+P311 UN#:2811
Hazard Statements:H317-H334 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 737-31-5 ]

* 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 [ 737-31-5 ]
  • Downstream synthetic route of [ 737-31-5 ]

[ 737-31-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 117-96-4 ]
  • [ 737-31-5 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 3, p. 1036 - 1047
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