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[ CAS No. 617-45-8 ] {[proInfo.proName]}

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Chemical Structure| 617-45-8
Chemical Structure| 617-45-8
Structure of 617-45-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 617-45-8 ]

CAS No. :617-45-8 MDL No. :MFCD00063083
Formula : C4H7NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :CKLJMWTZIZZHCS-UHFFFAOYSA-N
M.W : 133.10 Pubchem ID :424
Synonyms :

Calculated chemistry of [ 617-45-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 27.59
TPSA : 100.62 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) : -9.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.14
Log Po/w (XLOGP3) : -3.89
Log Po/w (WLOGP) : -1.13
Log Po/w (MLOGP) : -3.59
Log Po/w (SILICOS-IT) : -1.49
Consensus Log Po/w : -2.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 1.98
Solubility : 12800.0 mg/ml ; 96.3 mol/l
Class : Highly soluble
Log S (Ali) : 2.37
Solubility : 31400.0 mg/ml ; 236.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.31
Solubility : 2730.0 mg/ml ; 20.5 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 617-45-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 617-45-8 ]

* 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 [ 617-45-8 ]
  • Downstream synthetic route of [ 617-45-8 ]

[ 617-45-8 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 617-65-2 ]
  • [ 1068-84-4 ]
  • [ 56-40-6 ]
  • [ 617-45-8 ]
Reference: [1] Tetrahedron Letters, 1983, vol. 24, # 44, p. 4839 - 4842
  • 2
  • [ 59-51-8 ]
  • [ 1068-84-4 ]
  • [ 13100-82-8 ]
  • [ 88547-35-7 ]
  • [ 3226-62-8 ]
  • [ 56-40-6 ]
  • [ 617-45-8 ]
Reference: [1] Tetrahedron Letters, 1983, vol. 24, # 44, p. 4839 - 4842
  • 3
  • [ 70-47-3 ]
  • [ 7732-18-5 ]
  • [ 557-24-4 ]
  • [ 617-45-8 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 174
  • 4
  • [ 6232-19-5 ]
  • [ 3130-87-8 ]
  • [ 617-45-8 ]
Reference: [1] Agricultural and Biological Chemistry, 1983, vol. 47, # 3, p. 473 - 482
[2] Agricultural and Biological Chemistry, 1983, vol. 47, # 3, p. 473 - 482
[3] Agricultural and Biological Chemistry, 1983, vol. 47, # 3, p. 473 - 482
  • 5
  • [ 617-45-8 ]
  • [ 1783-96-6 ]
  • [ 56-84-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1983, vol. 56, # 2, p. 653 - 654
[2] Analytical Chemistry, 2001, vol. 73, # 22, p. 5499 - 5508
[3] Analytical Chemistry, 2003, vol. 75, # 6, p. 1508 - 1513
[4] Asian Journal of Chemistry, 2010, vol. 22, # 6, p. 4945 - 4946
[5] Chirality, 2013, vol. 25, # 11, p. 768 - 779
[6] Catalysis Science and Technology, 2015, vol. 5, # 2, p. 1106 - 1114
[7] Journal of the American Chemical Society, 2017, vol. 139, # 25, p. 8562 - 8569
[8] Chinese Journal of Chemistry, 2017, vol. 35, # 7, p. 1037 - 1042
[9] Angewandte Chemie - International Edition, 2018, vol. 57, # 51, p. 16754 - 16759[10] Angew. Chem., 2018, vol. 130, p. 16996 - 17001,6
  • 6
  • [ 617-45-8 ]
  • [ 1783-96-6 ]
Reference: [1] Chemische Berichte, 1899, vol. 32, p. 2454
[2] Patent: US2790001, 1954, ,
[3] Journal of the American Chemical Society, 1958, vol. 80, p. 953,954, 957
[4] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1888, vol. 106, p. 1736[5] Bulletin de la Societe Chimique de France, 1888, vol. <2>50, p. 151
[6] Gazzetta Chimica Italiana, 1887, vol. 17, p. 520[7] Gazzetta Chimica Italiana, 1890, vol. 20, p. 169,170
[8] Bulletin of the Chemical Society of Japan, 1983, vol. 56, # 2, p. 653 - 654
  • 7
  • [ 617-45-8 ]
  • [ 101-41-7 ]
  • [ 1783-96-6 ]
  • [ 56-84-8 ]
  • [ 2752-32-1 ]
Reference: [1] Tetrahedron Asymmetry, 2006, vol. 17, # 2, p. 245 - 251
  • 8
  • [ 590-28-3 ]
  • [ 617-45-8 ]
  • [ 923-37-5 ]
Reference: [1] Bulletin de la Societe de Chimie Biologique, 1958, vol. 40, p. 1093,1094, 1095
  • 9
  • [ 617-45-8 ]
  • [ 923-37-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1994, # 2, p. 319 - 322
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1994, # 2, p. 319 - 322
  • 10
  • [ 24424-99-5 ]
  • [ 104-15-4 ]
  • [ 617-45-8 ]
  • [ 100-51-6 ]
  • [ 30925-18-9 ]
Reference: [1] Chemical communications (Cambridge, England), 2001, # 19, p. 1908 - 1909
  • 11
  • [ 28920-43-6 ]
  • [ 104-15-4 ]
  • [ 617-45-8 ]
  • [ 100-51-6 ]
  • [ 86060-83-5 ]
Reference: [1] Chemical communications (Cambridge, England), 2001, # 19, p. 1908 - 1909
  • 12
  • [ 28920-43-6 ]
  • [ 104-15-4 ]
  • [ 617-45-8 ]
  • [ 100-51-6 ]
  • [ 150009-58-8 ]
Reference: [1] Chemical communications (Cambridge, England), 2001, # 19, p. 1908 - 1909
  • 13
  • [ 67-56-1 ]
  • [ 617-45-8 ]
  • [ 1835-52-5 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 16, p. 4811 - 4814
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1989, p. 833 - 834
[3] Chemical and Pharmaceutical Bulletin, 1989, vol. 37, # 4, p. 883 - 886
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