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[ CAS No. 13138-70-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13138-70-0
Chemical Structure| 13138-70-0
Chemical Structure| 13138-70-0
Structure of 13138-70-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13138-70-0 ]

CAS No. :13138-70-0 MDL No. :MFCD07787605
Formula : C5H3NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :SZHKHACZQDMGGI-UHFFFAOYSA-N
M.W : 173.15 Pubchem ID :268680
Synonyms :

Calculated chemistry of [ 13138-70-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.1
TPSA : 111.36 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.72
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : -0.57
Log Po/w (SILICOS-IT) : -0.14
Consensus Log Po/w : 0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 2.03 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (Ali) : -3.23
Solubility : 0.102 mg/ml ; 0.000591 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.42
Solubility : 66.3 mg/ml ; 0.383 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 13138-70-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13138-70-0 ]

* 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 [ 13138-70-0 ]
  • Downstream synthetic route of [ 13138-70-0 ]

[ 13138-70-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 527-72-0 ]
  • [ 6317-37-9 ]
  • [ 13138-70-0 ]
YieldReaction ConditionsOperation in experiment
18.2 g at 10 - 20℃; In 100ml three-necked flask was added 32ml fuming nitric acid,Control the temperature ≤ 20 dropwise 24ml concentrated sulfuric acid,Upon completion of the dropwise addition of 22.4 g of 2-thiophenecarboxylic acid,And controlling the temperature does not exceed 20 , plus complete,Control the internal temperature 10 ~ 20 to continue stirring for 3 to 4 hours,The reaction was monitored by TLC (n-hexane: ethyl acetate = 1: 1).The reaction solution was slowly added to 448ml of ice water,Stirring crystallization 1 hour, suction filtration,The filter cake was dried under reduced pressure at 40-45 ° C for 8 hours,18.2 g of 4-nitro-2-thiophenecarboxylic acid was obtainedAnd 5-nitro-2-thiophenecarboxylic acid,Used directly in the next step without purification.
Reference: [1] Journal of the American Chemical Society, 1999, vol. 121, # 34, p. 7751 - 7759
[2] Patent: WO2010/29577, 2010, A2, . Location in patent: Page/Page column 38-39
[3] Patent: CN107400110, 2017, A, . Location in patent: Paragraph 0019; 0040; 0041; 0057; 0072; 0087
[4] Patent: CN107616976, 2018, A, . Location in patent: Paragraph 0049; 0050
  • 2
  • [ 527-72-0 ]
  • [ 7697-37-2 ]
  • [ 108-24-7 ]
  • [ 609-40-5 ]
  • [ 6317-37-9 ]
  • [ 13138-70-0 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1932, vol. 51, p. 1134,1141
[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1958, vol. 246, p. 2003[3] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1959, vol. 248, p. 1182
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