Home Cart 0 Sign in  

[ CAS No. 162558-25-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 162558-25-0
Chemical Structure| 162558-25-0
Structure of 162558-25-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 162558-25-0 ]

Related Doc. of [ 162558-25-0 ]

Alternatived Products of [ 162558-25-0 ]

Product Details of [ 162558-25-0 ]

CAS No. :162558-25-0 MDL No. :MFCD00235896
Formula : C23H26N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :PKAUMAVONPSDRW-IBGZPJMESA-N
M.W :426.46 Pubchem ID :2756103
Synonyms :

Calculated chemistry of [ 162558-25-0 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.35
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 113.72
TPSA : 113.96 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 3.5
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.18
Solubility : 0.0282 mg/ml ; 0.000066 mol/l
Class : Moderately soluble
Log S (Ali) : -5.46
Solubility : 0.00147 mg/ml ; 0.00000345 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.78
Solubility : 0.000711 mg/ml ; 0.00000167 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.32

Safety of [ 162558-25-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 162558-25-0 ]

* 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 [ 162558-25-0 ]
  • Downstream synthetic route of [ 162558-25-0 ]

[ 162558-25-0 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 162558-25-0 ]
  • [ 77087-60-6 ]
Reference: [1] Advanced Synthesis and Catalysis, 2010, vol. 352, # 18, p. 3153 - 3157
  • 2
  • [ 24424-99-5 ]
  • [ 162558-25-0 ]
YieldReaction ConditionsOperation in experiment
67% With sodium hydrogencarbonate In tetrahydrofuran; water at 0 - 20℃; for 16 h; To a (25)-3-amino-2-[{9H-fluoren-9yl-methanol}amino]propanoic acid as hydrochloride salt (15 g, 41.3 mmoles) in a 1: 1 mixture of water (150 mL) and tetrahydrofuran (150 ml) was added solid sodium bicarbonate (6.95g, 82.7 mmol) at 0°C under stirring. Boc anhydride (10.82 g, 49.6 mmol) was added drop-wise to it. The reaction mixture was allowed to warm to room temperature and stirred for 16 hours. The reaction mixture was extracted with 250 ml of diethyl ether. The aqueous layer was acidified to pH of 1 by addition of 5percent potassium hydrogen sulphate solution followed by extraction with 2 x 250 ml ethyl acetate and 250 ml dichloromethane. The combined extracts were dried over anhydrous sodium sulphate and the solvent evaporated under reduced pressure to obtain the 13.08 g of titled product, as a white solid in 67percent yield. Analysis:Mass: 427.3 (M+1); for Molecular Formula of C23H26N206 and for Molecular Weight of 426.
Reference: [1] Patent: WO2017/2089, 2017, A1, . Location in patent: Page/Page column 24
  • 3
  • [ 918428-69-0 ]
  • [ 162558-25-0 ]
Reference: [1] Synthetic Communications, 2006, vol. 36, # 19, p. 2901 - 2912
  • 4
  • [ 24424-99-5 ]
  • [ 162558-25-0 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 22, p. 5009 - 5012
[2] Journal of Medicinal Chemistry, 1995, vol. 38, # 13, p. 2410 - 2417
  • 5
  • [ 16947-84-5 ]
  • [ 162558-25-0 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 22, p. 5009 - 5012
[2] Journal of Medicinal Chemistry, 1995, vol. 38, # 13, p. 2410 - 2417
  • 6
  • [ 24424-99-5 ]
  • [ 181954-34-7 ]
  • [ 162558-25-0 ]
Reference: [1] Tetrahedron, 1998, vol. 54, # 25, p. 7179 - 7202
[2] Tetrahedron, 2001, vol. 57, # 9, p. 1749 - 1755
  • 7
  • [ 24424-99-5 ]
  • [ 162558-25-0 ]
Reference: [1] European Journal of Medicinal Chemistry, 1995, vol. 30, # 2, p. 115 - 122
  • 8
  • [ 82911-69-1 ]
  • [ 74536-29-1 ]
  • [ 162558-25-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 13, p. 2410 - 2417
[2] Organic Letters, 2006, vol. 8, # 22, p. 5009 - 5012
  • 9
  • [ 71989-16-7 ]
  • [ 162558-25-0 ]
Reference: [1] Tetrahedron, 2001, vol. 57, # 9, p. 1749 - 1755
[2] Tetrahedron, 1998, vol. 54, # 25, p. 7179 - 7202
  • 10
  • [ 28920-43-6 ]
  • [ 74536-29-1 ]
  • [ 162558-25-0 ]
Reference: [1] Tetrahedron, 2000, vol. 56, # 16, p. 2513 - 2522
  • 11
  • [ 918428-65-6 ]
  • [ 162558-25-0 ]
Reference: [1] Synthetic Communications, 2006, vol. 36, # 19, p. 2901 - 2912
  • 12
  • [ 145615-66-3 ]
  • [ 162558-25-0 ]
Reference: [1] Synthetic Communications, 2006, vol. 36, # 19, p. 2901 - 2912
  • 13
  • [ 82911-69-1 ]
  • [ 162558-25-0 ]
Reference: [1] Patent: WO2017/2089, 2017, A1,
  • 14
  • [ 162558-25-0 ]
  • [ 181954-34-7 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 38, p. 11272 - 11273
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 13, p. 5587 - 5600
[3] Journal of the American Chemical Society, 2014, vol. 136, # 39, p. 13498 - 13501
Same Skeleton Products
Historical Records