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[ CAS No. 3397-35-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3397-35-1
Chemical Structure| 3397-35-1
Structure of 3397-35-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 3397-35-1 ]

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Alternatived Products of [ 3397-35-1 ]

Product Details of [ 3397-35-1 ]

CAS No. :3397-35-1 MDL No. :MFCD00042759
Formula : C18H22N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :YHZUOMRURVTBMO-AWEZNQCLSA-N
M.W : 362.38 Pubchem ID :11089751
Synonyms :

Calculated chemistry of [ 3397-35-1 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 95.14
TPSA : 102.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.62
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.376 mg/ml ; 0.00104 mol/l
Class : Soluble
Log S (Ali) : -3.98
Solubility : 0.0383 mg/ml ; 0.000106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.68
Solubility : 0.075 mg/ml ; 0.000207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.84

Safety of [ 3397-35-1 ]

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 [ 3397-35-1 ]

* 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 [ 3397-35-1 ]
  • Downstream synthetic route of [ 3397-35-1 ]

[ 3397-35-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 6066-82-6 ]
  • [ 2018-66-8 ]
  • [ 3397-35-1 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1985, # 8, p. 473
[2] Journal fuer Praktische Chemie (Leipzig), 1987, vol. 329, # 5, p. 915 - 922
[3] Tetrahedron Letters, 1986, vol. 27, # 29, p. 3403 - 3406
[4] Bioorganic & Medicinal Chemistry Letters, 1998, vol. 8, # 23, p. 3343 - 3346
[5] Chemistry - A European Journal, 2004, vol. 10, # 16, p. 3879 - 3890
[6] Journal of Medicinal Chemistry, 2005, vol. 48, # 24, p. 7520 - 7534
[7] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 8, p. 2518 - 2526
[8] Synlett, 2005, # 18, p. 2802 - 2804
[9] Journal of Medicinal Chemistry, 1991, vol. 34, # 6, p. 1845 - 1849
[10] Tetrahedron Asymmetry, 2010, vol. 21, # 8, p. 982 - 989
[11] Patent: WO2010/146164, 2010, A1, . Location in patent: Page/Page column 15-16
[12] Tetrahedron Letters, 2012, vol. 53, # 6, p. 623 - 626
[13] Chemistry - A European Journal, 2013, vol. 19, # 48, p. 16256 - 16262
[14] Organic and Biomolecular Chemistry, 2016, vol. 14, # 47, p. 11125 - 11136
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