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[ CAS No. 1113-38-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1113-38-8
Chemical Structure| 1113-38-8
Structure of 1113-38-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1113-38-8 ]

CAS No. :1113-38-8 MDL No. :MFCD00013308
Formula : C2H8N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :VBIXEXWLHSRNKB-UHFFFAOYSA-N
M.W : 124.10 Pubchem ID :14213
Synonyms :

Calculated chemistry of [ 1113-38-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 23.36
TPSA : 80.26 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -11.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -6.27
Log Po/w (WLOGP) : -2.76
Log Po/w (MLOGP) : -10.52
Log Po/w (SILICOS-IT) : -0.97
Consensus Log Po/w : -4.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 3.41
Solubility : 317000.0 mg/ml ; 2550.0 mol/l
Class : Highly soluble
Log S (Ali) : 5.27
Solubility : 23100000.0 mg/ml ; 186000.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.47
Solubility : 3660.0 mg/ml ; 29.5 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 1113-38-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1113-38-8 ]

* 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 [ 1113-38-8 ]
  • Downstream synthetic route of [ 1113-38-8 ]

[ 1113-38-8 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 7732-18-5 ]
  • [ 1113-38-8 ]
  • [ 57-50-1 ]
  • [ 1121-78-4 ]
  • [ 4664-12-4 ]
  • [ 40222-77-3 ]
  • [ 123-76-2 ]
Reference: [1] Nippon Nogei Kagaku Kaishi, 1940, vol. 16, p. 249,253, 264[2] Chem.Abstr., 1940, p. 6278,6940
[3] Bulletin of the Agricultural Chemical Society of Japan, 1939, vol. 15, p. 107
[4] Nippon Nogei Kagaku Kaishi, 1939, vol. 15, p. 629[5] Nippon Nogei Kagaku Kaishi, 1940, vol. 16, p. 253[6] Chem.Abstr., 1940, p. 432 6940
  • 2
  • [ 144-62-7 ]
  • [ 1113-38-8 ]
Reference: [1] Russian Journal of Applied Chemistry, 2008, vol. 81, # 9, p. 1483 - 1486
  • 3
  • [ 152071-32-4 ]
  • [ 1113-38-8 ]
  • [ 106-51-4 ]
  • [ 75-65-0 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 117, p. 96562 - 96572
  • 4
  • [ 542-90-5 ]
  • [ 110-81-6 ]
  • [ 71680-52-9 ]
  • [ 1113-38-8 ]
  • [ 57-13-6 ]
Reference: [1] Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften, 1858, p. 401
  • 5
  • [ 144-62-7 ]
  • [ 57-13-6 ]
  • [ 1113-38-8 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1923, vol. <2>106, p. 115,136
  • 6
  • [ 7664-41-7 ]
  • [ 66775-86-8 ]
  • [ 1113-38-8 ]
  • [ 108-95-2 ]
Reference: [1] Anales de la Real Sociedad Espanola de Fisica y Quimica, 1916, vol. 14, p. 303
  • 7
  • [ 41886-31-1 ]
  • [ 7732-18-5 ]
  • [ 74-90-8 ]
  • [ 463-79-6 ]
  • [ 1113-38-8 ]
Reference: [1] Chemische Berichte, 1888, vol. 21, p. 3003
  • 8
  • [ 1113-38-8 ]
  • [ 61825-94-3 ]
Reference: [1] Patent: US2005/197389, 2005, A1, . Location in patent: Page/Page column 2; 3
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