Home Cart 0 Sign in  
X

[ CAS No. 59524-07-1 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 59524-07-1
Chemical Structure| 59524-07-1
Chemical Structure| 59524-07-1
Structure of 59524-07-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 59524-07-1 ]

Related Doc. of [ 59524-07-1 ]

SDS
Alternatived Products of [ 59524-07-1 ]

Product Details of [ 59524-07-1 ]

CAS No. :59524-07-1 MDL No. :MFCD28369506
Formula : C18H17NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :311.33 g/mol Pubchem ID :11833891
Synonyms :

Calculated chemistry of of [ 59524-07-1 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.11
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 85.22
TPSA : 64.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.3
Log Po/w (XLOGP3) : 3.48
Log Po/w (WLOGP) : 2.87
Log Po/w (MLOGP) : 2.64
Log Po/w (SILICOS-IT) : 2.93
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.75
Solubility : 0.0548 mg/ml ; 0.000176 mol/l
Class : Soluble
Log S (Ali) : -4.52
Solubility : 0.00941 mg/ml ; 0.0000302 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.58
Solubility : 0.000811 mg/ml ; 0.00000261 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.92

Safety of [ 59524-07-1 ]

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 [ 59524-07-1 ]

* 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 [ 59524-07-1 ]
  • Downstream synthetic route of [ 59524-07-1 ]

[ 59524-07-1 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 40489-45-0 ]
  • [ 59524-07-1 ]
YieldReaction ConditionsOperation in experiment
75% With dmap; 1,8-diazabicyclo[5.4.0]undec-7-ene; p-toluenesulfonyl chloride In acetonitrile at 20℃; Molecular sieve General procedure: 4-Toluenesulfonic chloride (TsCl) (2.0 eq) and 4-dimethylaminopyridine (DMAP) (0.2 eq) were added subsequently to the solution of N-Boc-DL-Ser-O-Me (1.0 eq) in acetonitrile (0.2 M, containing MS (4Å) (40 mg/mmol)) at r.t., 1,8-diazobicyclo[5,4,0]undec-7-ene (DBU) (5.0 eq) was added dropwisely to the solution, whose color darkened during the addition, the reaction was monitored by thin layer chromatography (TLC). When starting material was consumed, the mixture was diluted with ethyl acetate, washed with saturated citric acid, followed by water, then by brine. The organic phase was dried over anhydrous sodium sulfate. Crude product was obtained after concentration, which was purified through flash chromatography.
Reference: [1] Australian Journal of Chemistry, 1994, vol. 47, # 9, p. 1695 - 1712
[2] Synthetic Communications, 2016, vol. 46, # 11, p. 977 - 982
[3] Tetrahedron, 2007, vol. 63, # 42, p. 10534 - 10542
  • 2
  • [ 21209-51-8 ]
  • [ 59524-07-1 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 15, p. 3131 - 3132
[2] Journal of Organic Chemistry, 1980, vol. 45, # 15, p. 3131 - 3132
  • 3
  • [ 21209-51-8 ]
  • [ 59524-07-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 17, p. 2907 - 2915
[2] Tetrahedron Letters, 1992, vol. 33, # 52, p. 8145 - 8148
[3] The Journal of organic chemistry, 1976, vol. 41, # 22, p. 3634 - 3635
  • 4
  • [ 1040413-80-6 ]
  • [ 59524-07-1 ]
Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 29, p. 9234 - 9235
  • 5
  • [ 130834-99-0 ]
  • [ 59524-07-1 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 37, p. 5269 - 5272
  • 6
  • [ 621-84-1 ]
  • [ 18854-19-8 ]
  • [ 59524-07-1 ]
Reference: [1] Synthesis, 1996, # 12, p. 1459 - 1462
  • 7
  • [ 1145-80-8 ]
  • [ 59524-07-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 17, p. 2907 - 2915
  • 8
  • [ 2978-10-1 ]
  • [ 59524-07-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 17, p. 2907 - 2915
  • 9
  • [ 55822-82-7 ]
  • [ 59524-07-1 ]
Reference: [1] The Journal of organic chemistry, 1976, vol. 41, # 22, p. 3634 - 3635
  • 10
  • [ 39692-63-2 ]
  • [ 100-51-6 ]
  • [ 59524-07-1 ]
Reference: [1] Journal of the Chemical Society, 1961, p. 459 - 462
Historical Records

Related Functional Groups of
[ 59524-07-1 ]

Amino Acid Derivatives

Chemical Structure| 1145-81-9

[ 1145-81-9 ]

Ethyl ((benzyloxy)carbonyl)glycinate

Similarity: 0.87

Chemical Structure| 1212-53-9

[ 1212-53-9 ]

Z-Gly-OMe

Similarity: 0.85

Chemical Structure| 1138-80-3

[ 1138-80-3 ]

2-(((Benzyloxy)carbonyl)amino)acetic acid

Similarity: 0.82

Chemical Structure| 39608-31-6

[ 39608-31-6 ]

N-((Benzyloxy)carbonyl)-N-methylglycine

Similarity: 0.80

Chemical Structure| 55477-80-0

[ 55477-80-0 ]

Methyl 2-tert-Butyloxycarbonylaminoacrylate

Similarity: 0.80