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[ CAS No. 19485-38-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 19485-38-2
Chemical Structure| 19485-38-2
Chemical Structure| 19485-38-2
Structure of 19485-38-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19485-38-2 ]

CAS No. :19485-38-2 MDL No. :MFCD01552045
Formula : C6H6N2O4 Boiling Point : -
Linear Structure Formula :N2C3H(CH3)(COOH)2 InChI Key :YARDQACXPOQDMO-UHFFFAOYSA-N
M.W : 170.12 Pubchem ID :152258
Synonyms :

Calculated chemistry of [ 19485-38-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.41
TPSA : 92.42 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) : -7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.3
Log Po/w (XLOGP3) : -0.27
Log Po/w (WLOGP) : -0.18
Log Po/w (MLOGP) : -1.08
Log Po/w (SILICOS-IT) : -0.85
Consensus Log Po/w : -0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.9
Solubility : 21.4 mg/ml ; 0.126 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 10.4 mg/ml ; 0.0614 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.46
Solubility : 492.0 mg/ml ; 2.89 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 19485-38-2 ]

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 [ 19485-38-2 ]

* 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 [ 19485-38-2 ]
  • Downstream synthetic route of [ 19485-38-2 ]

[ 19485-38-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 67-56-1 ]
  • [ 19485-38-2 ]
  • [ 17289-19-9 ]
  • [ 17289-20-2 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 5, p. 923 - 926
  • 2
  • [ 19485-38-2 ]
  • [ 17289-20-2 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1980, vol. 53, # 2, p. 557 - 558
[2] Synthesis, 1988, # 10, p. 767 - 771
  • 3
  • [ 19485-38-2 ]
  • [ 41806-40-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1980, vol. 53, # 2, p. 557 - 558
[2] Bulletin of the Chemical Society of Japan, 1980, vol. 53, # 2, p. 557 - 558
[3] Synthesis, 1988, # 10, p. 767 - 771
  • 4
  • [ 19485-38-2 ]
  • [ 41806-40-0 ]
  • [ 41716-18-1 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 5, p. 923 - 926
  • 5
  • [ 19485-38-2 ]
  • [ 41716-18-1 ]
Reference: [1] Synthesis, 1988, # 10, p. 767 - 771
[2] Bulletin of the Chemical Society of Japan, 1980, vol. 53, # 2, p. 557 - 558
  • 6
  • [ 19485-38-2 ]
  • [ 41806-40-0 ]
  • [ 41716-18-1 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 5, p. 923 - 926
  • 7
  • [ 19485-38-2 ]
  • [ 120781-02-4 ]
Reference: [1] Synthesis, 1988, # 10, p. 767 - 771
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