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[ CAS No. 7477-13-6 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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| 7477-13-6
Chemical Structure| 7477-13-6
Structure of 7477-13-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7477-13-6 ]

CAS No. :7477-13-6 MDL No. :MFCD09971234
Formula : C6H4N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WIUSYICWELGOHK-UHFFFAOYSA-N
M.W : 164.12 Pubchem ID :346463
Synonyms :

Calculated chemistry of [ 7477-13-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.74
TPSA : 80.38 Ų

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) : -7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : -0.17
Log Po/w (WLOGP) : -0.18
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : -0.63
Consensus Log Po/w : 0.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.24
Solubility : 9.46 mg/ml ; 0.0576 mol/l
Class : Very soluble
Log S (Ali) : -1.06
Solubility : 14.2 mg/ml ; 0.0865 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.7
Solubility : 32.4 mg/ml ; 0.197 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 7477-13-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7477-13-6 ]

* 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 [ 7477-13-6 ]
  • Downstream synthetic route of [ 7477-13-6 ]

[ 7477-13-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 351324-62-4 ]
  • [ 7477-13-6 ]
Reference: [1] Magnetic Resonance in Chemistry, 1997, vol. 35, # 4, p. 237 - 242
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