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[ CAS No. 4226-18-0 ] {[proInfo.proName]}

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Chemical Structure| 4226-18-0
Chemical Structure| 4226-18-0
Structure of 4226-18-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4226-18-0 ]

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Alternatived Products of [ 4226-18-0 ]

Product Details of [ 4226-18-0 ]

CAS No. :4226-18-0 MDL No. :MFCD00069561
Formula : C5H9NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :HOKKHZGPKSLGJE-VKHMYHEASA-N
M.W : 147.13 Pubchem ID :92982
Synonyms :

Calculated chemistry of [ 4226-18-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 32.49
TPSA : 86.63 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) : -9.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.41
Log Po/w (XLOGP3) : -3.36
Log Po/w (WLOGP) : -0.87
Log Po/w (MLOGP) : -3.18
Log Po/w (SILICOS-IT) : -1.12
Consensus Log Po/w : -1.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 1.63
Solubility : 6260.0 mg/ml ; 42.5 mol/l
Class : Highly soluble
Log S (Ali) : 2.12
Solubility : 19200.0 mg/ml ; 131.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.5
Solubility : 466.0 mg/ml ; 3.17 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 4226-18-0 ]

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 [ 4226-18-0 ]

* 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 [ 4226-18-0 ]
  • Downstream synthetic route of [ 4226-18-0 ]

[ 4226-18-0 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 1010433-25-6 ]
  • [ 2623-91-8 ]
  • [ 24830-94-2 ]
  • [ 2480-23-1 ]
  • [ 6384-92-5 ]
  • [ 498-40-8 ]
  • [ 35554-98-4 ]
  • [ 4226-18-0 ]
  • [ 147-85-3 ]
Reference: [1] Journal of Organic Chemistry, 2010, vol. 75, # 23, p. 8012 - 8023
  • 2
  • [ 1256936-18-1 ]
  • [ 2623-91-8 ]
  • [ 24830-94-2 ]
  • [ 2480-23-1 ]
  • [ 6384-92-5 ]
  • [ 498-40-8 ]
  • [ 35554-98-4 ]
  • [ 4226-18-0 ]
  • [ 147-85-3 ]
Reference: [1] Journal of Organic Chemistry, 2010, vol. 75, # 23, p. 8012 - 8023
  • 3
  • [ 196214-76-3 ]
  • [ 4226-18-0 ]
Reference: [1] Australian Journal of Chemistry, 2000, vol. 53, # 5, p. 425 - 433
  • 4
  • [ 261943-09-3 ]
  • [ 4226-18-0 ]
Reference: [1] European Journal of Organic Chemistry, 2000, # 1, p. 199 - 204
  • 5
  • [ 110-17-8 ]
  • [ 74-89-5 ]
  • [ 4226-18-0 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 5, p. 649 - 655
[2] Journal of the Chemical Society, Chemical Communications, 1994, # 13, p. 1601 - 1602
  • 6
  • [ 3479-47-8 ]
  • [ 4226-18-0 ]
Reference: [1] Australian Journal of Chemistry, 2000, vol. 53, # 5, p. 425 - 433
  • 7
  • [ 207731-06-4 ]
  • [ 4226-18-0 ]
Reference: [1] Australian Journal of Chemistry, 2000, vol. 53, # 5, p. 425 - 433
  • 8
  • [ 110-17-8 ]
  • [ 4226-18-0 ]
Reference: [1] Chemistry - A European Journal, 2008, vol. 14, # 32, p. 10094 - 10100
  • 9
  • [ 261943-02-6 ]
  • [ 4226-18-0 ]
Reference: [1] European Journal of Organic Chemistry, 2000, # 1, p. 199 - 204
  • 10
  • [ 1242573-53-0 ]
  • [ 2480-23-1 ]
  • [ 3060-46-6 ]
  • [ 4226-18-0 ]
  • [ 147-85-3 ]
Reference: [1] Journal of Natural Products, 2010, vol. 73, # 9, p. 1544 - 1552
  • 11
  • [ 1010433-25-6 ]
  • [ 2623-91-8 ]
  • [ 24830-94-2 ]
  • [ 2480-23-1 ]
  • [ 6384-92-5 ]
  • [ 498-40-8 ]
  • [ 35554-98-4 ]
  • [ 4226-18-0 ]
  • [ 147-85-3 ]
Reference: [1] Journal of Organic Chemistry, 2010, vol. 75, # 23, p. 8012 - 8023
  • 12
  • [ 1256936-18-1 ]
  • [ 2623-91-8 ]
  • [ 24830-94-2 ]
  • [ 2480-23-1 ]
  • [ 6384-92-5 ]
  • [ 498-40-8 ]
  • [ 35554-98-4 ]
  • [ 4226-18-0 ]
  • [ 147-85-3 ]
Reference: [1] Journal of Organic Chemistry, 2010, vol. 75, # 23, p. 8012 - 8023
  • 13
  • [ 56-84-8 ]
  • [ 77-78-1 ]
  • [ 4226-18-0 ]
Reference: [1] Journal of Medicinal and Pharmaceutical Chemistry, 1962, vol. 5, p. 1187 - 1199
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