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[ CAS No. 13138-74-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13138-74-4
Chemical Structure| 13138-74-4
Structure of 13138-74-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 13138-74-4 ]

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Product Details of [ 13138-74-4 ]

CAS No. :13138-74-4 MDL No. :MFCD08753843
Formula : C6H6N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :BRZNAATZQZPGBQ-UHFFFAOYSA-N
M.W : 170.12 Pubchem ID :261887
Synonyms :

Calculated chemistry of [ 13138-74-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.89
TPSA : 87.91 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) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 0.73
Log Po/w (WLOGP) : 0.71
Log Po/w (MLOGP) : -1.01
Log Po/w (SILICOS-IT) : -0.84
Consensus Log Po/w : 0.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 5.83 mg/ml ; 0.0343 mol/l
Class : Very soluble
Log S (Ali) : -2.15
Solubility : 1.19 mg/ml ; 0.007 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.06
Solubility : 14.8 mg/ml ; 0.0871 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 13138-74-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13138-74-4 ]

* 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 [ 13138-74-4 ]
  • Downstream synthetic route of [ 13138-74-4 ]

[ 13138-74-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 13138-74-4 ]
  • [ 5930-93-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2003, vol. 1, # 19, p. 3327 - 3342
[2] Bioorganic and Medicinal Chemistry Letters, 2000, vol. 10, # 6, p. 553 - 557
[3] Chemische Berichte, 1889, vol. 22, p. 2503[4] Gazzetta Chimica Italiana, 1889, vol. 19, p. 95,350
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