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[ CAS No. 2873-37-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2873-37-2
Chemical Structure| 2873-37-2
Structure of 2873-37-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2873-37-2 ]

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Product Details of [ 2873-37-2 ]

CAS No. :2873-37-2 MDL No. :MFCD01862400
Formula : C20H28N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :NCECLGUVJMKAPA-IRXDYDNUSA-N
M.W : 376.45 Pubchem ID :9976822
Synonyms :

Calculated chemistry of [ 2873-37-2 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.55
Num. rotatable bonds : 11
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 104.56
TPSA : 84.94 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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.94
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 1.96
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.418 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.107 mg/ml ; 0.000285 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0376 mg/ml ; 0.0000998 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.78

Safety of [ 2873-37-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2873-37-2 ]

* 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 [ 2873-37-2 ]
  • Downstream synthetic route of [ 2873-37-2 ]

[ 2873-37-2 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 7517-19-3 ]
  • [ 1148-11-4 ]
  • [ 2873-37-2 ]
Reference: [1] Organic and Biomolecular Chemistry, 2007, vol. 5, # 5, p. 778 - 786
[2] Liebigs Annalen der Chemie, 1982, vol. No. 9, p. 1677 - 1699
[3] Organic Letters, 2004, vol. 6, # 13, p. 2285 - 2287
  • 2
  • [ 2666-93-5 ]
  • [ 1148-11-4 ]
  • [ 2873-37-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 26, p. 4201 - 4207
[2] Chemistry Letters, 1982, p. 825 - 828
[3] Chemical Communications, 2015, vol. 51, # 89, p. 16084 - 16087
  • 3
  • [ 627-36-1 ]
  • [ 7517-19-3 ]
  • [ 1148-11-4 ]
  • [ 2873-37-2 ]
Reference: [1] Patent: US3933783, 1976, A,
  • 4
  • [ 1059596-61-0 ]
  • [ 7517-19-3 ]
  • [ 2873-37-2 ]
Reference: [1] Green Chemistry, 2011, vol. 13, # 10, p. 2723 - 2726
  • 5
  • [ 1059596-61-0 ]
  • [ 2873-37-2 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 14, p. 7013 - 7022
  • 6
  • [ 61-90-5 ]
  • [ 2873-37-2 ]
Reference: [1] Tetrahedron, 1990, vol. 46, # 15, p. 5325 - 5332
  • 7
  • [ 501-53-1 ]
  • [ 2873-37-2 ]
Reference: [1] Tetrahedron, 1990, vol. 46, # 15, p. 5325 - 5332
  • 8
  • [ 147-85-3 ]
  • [ 2873-37-2 ]
Reference: [1] Tetrahedron, 1990, vol. 46, # 15, p. 5325 - 5332
  • 9
  • [ 1148-11-4 ]
  • [ 2873-37-2 ]
Reference: [1] Green Chemistry, 2011, vol. 13, # 10, p. 2723 - 2726
[2] Journal of Organic Chemistry, 2013, vol. 78, # 14, p. 7013 - 7022
  • 10
  • [ 7517-19-3 ]
  • [ 26607-48-7 ]
  • [ 2873-37-2 ]
Reference: [1] Tetrahedron, 1990, vol. 46, # 15, p. 5325 - 5332
  • 11
  • [ 2666-93-5 ]
  • [ 53666-00-5 ]
  • [ 2873-37-2 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1984, vol. 326, # 1, p. 171 - 174
  • 12
  • [ 2666-93-5 ]
  • [ 3304-59-4 ]
  • [ 2873-37-2 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1984, vol. 93, # 1, p. 73 - 82
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