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[ CAS No. 2382-79-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2382-79-8
Chemical Structure| 2382-79-8
Structure of 2382-79-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2382-79-8 ]

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Product Details of [ 2382-79-8 ]

CAS No. :2382-79-8 MDL No. :MFCD00005646
Formula : C13H15N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HNGIZKAMDMBRKJ-LBPRGKRZSA-N
M.W : 245.28 Pubchem ID :94230
Synonyms :
NATA

Calculated chemistry of [ 2382-79-8 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.23
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 68.4
TPSA : 87.98 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) : -7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : 0.42
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.2
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.67
Solubility : 5.3 mg/ml ; 0.0216 mol/l
Class : Very soluble
Log S (Ali) : -1.83
Solubility : 3.59 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0467 mg/ml ; 0.000191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 2382-79-8 ]

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 [ 2382-79-8 ]

* 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 [ 2382-79-8 ]
  • Downstream synthetic route of [ 2382-79-8 ]

[ 2382-79-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 2824-57-9 ]
  • [ 2382-79-8 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 1541,1547
  • 2
  • [ 2382-80-1 ]
  • [ 2382-79-8 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 3717
  • 3
  • [ 20696-57-5 ]
  • [ 2382-79-8 ]
Reference: [1] Acta Chemica Scandinavica, 1998, vol. 52, # 6, p. 683 - 693
  • 4
  • [ 108-24-7 ]
  • [ 210629-00-8 ]
  • [ 2382-79-8 ]
Reference: [1] Acta Chemica Scandinavica, 1998, vol. 52, # 6, p. 683 - 693
  • 5
  • [ 2382-79-8 ]
  • [ 1218-34-4 ]
Reference: [1] Angewandte Chemie, 1990, vol. 102, # 10, p. 1204 - 1206
[2] Agricultural and Biological Chemistry, 1983, vol. 47, # 7, p. 1667 - 1668
[3] Angewandte Chemie, 1990, vol. 102, # 10, p. 1204 - 1206
[4] Journal of Organic Chemistry, 1997, vol. 62, # 11, p. 3488 - 3495
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