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[ CAS No. 609-99-4 ] {[proInfo.proName]}

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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+
3d Animation Molecule Structure of 609-99-4
Chemical Structure| 609-99-4
Chemical Structure| 609-99-4
Structure of 609-99-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 609-99-4 ]

CAS No. :609-99-4 MDL No. :MFCD00007104
Formula : C7H4N2O7 Boiling Point : -
Linear Structure Formula :- InChI Key :LWFUFLREGJMOIZ-UHFFFAOYSA-N
M.W : 228.12 Pubchem ID :11873
Synonyms :

Calculated chemistry of [ 609-99-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.07
TPSA : 149.17 Ų

Pharmacokinetics

GI absorption : Low
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) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.16
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : -0.93
Log Po/w (SILICOS-IT) : -3.41
Consensus Log Po/w : -0.38

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.885 mg/ml ; 0.00388 mol/l
Class : Soluble
Log S (Ali) : -4.46
Solubility : 0.00794 mg/ml ; 0.0000348 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : 0.04
Solubility : 247.0 mg/ml ; 1.08 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 609-99-4 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P240-P241-P264-P270-P280-P301+P312+P330-P370+P378-P501 UN#:1325
Hazard Statements:H228-H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 609-99-4 ]

* 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.

  • Upstream synthesis route of [ 609-99-4 ]
  • Downstream synthetic route of [ 609-99-4 ]

[ 609-99-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 609-99-4 ]
  • [ 112725-89-0 ]
Reference: [1] Synthetic Communications, 2000, vol. 30, # 16, p. 2889 - 2895
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 2001, vol. 40, # 1, p. 75 - 77
[3] Journal of the Korean Chemical Society, 2010, vol. 54, # 1, p. 55 - 58
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