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[ CAS No. 38028-67-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 38028-67-0
Chemical Structure| 38028-67-0
Chemical Structure| 38028-67-0
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Product Details of [ 38028-67-0 ]

CAS No. :38028-67-0 MDL No. :MFCD00014609
Formula : C6H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :ATIUKJHILQVQLE-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :2758778
Synonyms :

Calculated chemistry of [ 38028-67-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.33
TPSA : 35.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.37
Solubility : 5.32 mg/ml ; 0.0429 mol/l
Class : Very soluble
Log S (Ali) : -0.94
Solubility : 14.2 mg/ml ; 0.115 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.14
Solubility : 0.899 mg/ml ; 0.00724 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 38028-67-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 38028-67-0 ]

* 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 [ 38028-67-0 ]
  • Downstream synthetic route of [ 38028-67-0 ]

[ 38028-67-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 38028-67-0 ]
  • [ 6270-63-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1986, p. 1255 - 1258
  • 2
  • [ 14508-49-7 ]
  • [ 141-52-6 ]
  • [ 38028-67-0 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 5, p. 887 - 890
[2] Journal of the American Chemical Society, 1946, vol. 68, p. 400
  • 3
  • [ 14508-49-7 ]
  • [ 64-17-5 ]
  • [ 38028-67-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1986, p. 1255 - 1258
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