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[ CAS No. 142992-72-1 ] {[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+
Chemical Structure| 142992-72-1
Chemical Structure| 142992-72-1
Structure of 142992-72-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 142992-72-1 ]

CAS No. :142992-72-1 MDL No. :MFCD25958968
Formula : C7H9N5O5 Boiling Point : -
Linear Structure Formula :- InChI Key :REOYYGKJQOLCPZ-UHFFFAOYSA-N
M.W : 243.18 Pubchem ID :78358277
Synonyms :

Calculated chemistry of [ 142992-72-1 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 61.82
TPSA : 173.77 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.36
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 0.36
Log Po/w (MLOGP) : -1.49
Log Po/w (SILICOS-IT) : -1.79
Consensus Log Po/w : -0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 1.33 mg/ml ; 0.00548 mol/l
Class : Soluble
Log S (Ali) : -4.6
Solubility : 0.00609 mg/ml ; 0.000025 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.56
Solubility : 6.65 mg/ml ; 0.0274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 142992-72-1 ]

Signal Word:Danger Class:5.1
Precautionary Statements:P501-P270-P220-P210-P221-P264-P280-P370+P378-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P301+P312+P330 UN#:1479
Hazard Statements:H302-H315-H319-H272 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 142992-72-1 ]

* 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 [ 142992-72-1 ]
  • Downstream synthetic route of [ 142992-72-1 ]

[ 142992-72-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 420-04-2 ]
  • [ 100-01-6 ]
  • [ 142992-72-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 2, p. 409 - 412
[2] Journal of Medicinal Chemistry, 2004, vol. 47, # 7, p. 1662 - 1675
[3] Journal of Medicinal Chemistry, 2004, vol. 47, # 19, p. 4716 - 4730
  • 2
  • [ 420-04-2 ]
  • [ 15873-51-5 ]
  • [ 142992-72-1 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1992, vol. 57, # 5, p. 1127 - 1133
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