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[ CAS No. 18197-26-7 ] {[proInfo.proName]}

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Chemical Structure| 18197-26-7
Chemical Structure| 18197-26-7
Structure of 18197-26-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 18197-26-7 ]

CAS No. :18197-26-7 MDL No. :MFCD00145302
Formula : C2H3NNaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QJXDSDLNUKLDBP-UHFFFAOYSA-M
M.W : 96.04 Pubchem ID :10877056
Synonyms :

Calculated chemistry of [ 18197-26-7 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 15.71
TPSA : 46.17 Ų

Pharmacokinetics

GI absorption : High
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) : -7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : -10.65
Log Po/w (XLOGP3) : -0.65
Log Po/w (WLOGP) : -1.11
Log Po/w (MLOGP) : -0.66
Log Po/w (SILICOS-IT) : -0.52
Consensus Log Po/w : -2.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.11
Solubility : 123.0 mg/ml ; 1.28 mol/l
Class : Highly soluble
Log S (Ali) : 0.15
Solubility : 137.0 mg/ml ; 1.42 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.31
Solubility : 195.0 mg/ml ; 2.03 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 18197-26-7 ]

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 [ 18197-26-7 ]

* 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 [ 18197-26-7 ]
  • Downstream synthetic route of [ 18197-26-7 ]

[ 18197-26-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 18197-26-7 ]
  • [ 70-11-1 ]
  • [ 73286-37-0 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 39, p. 5285 - 5286
[2] Synthesis, 1990, # 7, p. 615 - 618
  • 2
  • [ 18197-26-7 ]
  • [ 70-11-1 ]
  • [ 5468-37-1 ]
Reference: [1] Synthesis, 1990, # 7, p. 615 - 618
[2] Tetrahedron Letters, 1989, vol. 30, # 39, p. 5285 - 5286
  • 3
  • [ 77287-34-4 ]
  • [ 18197-26-7 ]
YieldReaction ConditionsOperation in experiment
85% With sodium methylate In N,N-dimethyl-formamide at 100℃; To a stirred mixture of sodium methoxide (0.2 kg, 3.7 mol) and DMF (1.0 L), formamide (0.35 L, 7.8 mol) was added below 50 °C. The mixture was heated to 100 °C and collected the by-product methanol as distillate. Then solvent (~0.3 L) was distilled out from the reaction mixture under reduced pressure, and then reaction mixture was cooled to 30 °C. The solid was filtered and washed with DMF (0.2 L), and dried at 75 °C under vacuum to obtain 12 (0.3 kg, 85percent).
Reference: [1] Synthesis, 1990, # 2, p. 122 - 124
[2] Journal of Organic Chemistry, 2004, vol. 69, # 25, p. 8723 - 8730
[3] Journal of Organic Chemistry, 2001, vol. 66, # 9, p. 3238 - 3241
[4] Synthetic Communications, 2015, vol. 45, # 16, p. 1864 - 1870
  • 4
  • [ 18197-22-3 ]
  • [ 18197-26-7 ]
Reference: [1] Chemistry - An Asian Journal, 2009, vol. 4, # 10, p. 1588 - 1603
  • 5
  • [ 77287-34-4 ]
  • [ 68-12-2 ]
  • [ 18197-26-7 ]
YieldReaction ConditionsOperation in experiment
300 g
Stage #1: at 29℃; for 0.5 h;
Stage #2: at 100℃; for 5.5 h;
Example 15: Preparation of sodiumdiformylamide: Sodium methoxide (200 g) and dimethylformamide (1000 mL) are charged into a round bottom flask at 29°C and stirred for 30 minutes. Formamide (310 mL) is added drop-wise to the flask in about 30 minutes and heated the reaction mass to 100 °C and maintained for 5 hours at the same temperature. Distilled out   dimethylformamide (400 mL) from the reaction mass and then the reaction mass is cooled to 30°C. The solid product is obtained by filtration and washed with dimethylformamide (200 mL) and dried under suction. The material is further dried under vacuum at 70°C for 6 hours. Yield: 300 g.
Reference: [1] Patent: EP2562151, 2013, A1, . Location in patent: Paragraph 0121
  • 6
  • [ 18197-26-7 ]
  • [ 619-41-0 ]
  • [ 5467-70-9 ]
Reference: [1] Synthesis, 1990, # 7, p. 615 - 618
[2] Tetrahedron Letters, 1989, vol. 30, # 39, p. 5285 - 5286
  • 7
  • [ 18197-26-7 ]
  • [ 536-38-9 ]
  • [ 5467-71-0 ]
Reference: [1] Synthesis, 1990, # 7, p. 615 - 618
[2] Tetrahedron Letters, 1989, vol. 30, # 39, p. 5285 - 5286
  • 8
  • [ 18197-26-7 ]
  • [ 99-73-0 ]
  • [ 5467-72-1 ]
Reference: [1] Synthesis, 1990, # 7, p. 615 - 618
[2] Tetrahedron Letters, 1989, vol. 30, # 39, p. 5285 - 5286
  • 9
  • [ 18197-26-7 ]
  • [ 2632-13-5 ]
  • [ 3883-94-1 ]
Reference: [1] Synthesis, 1990, # 7, p. 615 - 618
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