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[ CAS No. 624-49-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 624-49-7
Chemical Structure| 624-49-7
Structure of 624-49-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 624-49-7 ]

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Product Details of [ 624-49-7 ]

CAS No. :624-49-7 MDL No. :MFCD00064438
Formula : C6H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :LDCRTTXIJACKKU-ONEGZZNKSA-N
M.W : 144.13 Pubchem ID :637568
Synonyms :
NSC 25942;trans-Butenedioic Acid dimethyl ester;DMF;NSC 167432

Calculated chemistry of [ 624-49-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.05
TPSA : 52.6 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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : -0.11
Log Po/w (MLOGP) : 0.15
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 0.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.61
Solubility : 35.5 mg/ml ; 0.247 mol/l
Class : Very soluble
Log S (Ali) : -0.88
Solubility : 18.8 mg/ml ; 0.131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.1
Solubility : 115.0 mg/ml ; 0.796 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 624-49-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P260-P264-P270-P271-P272-P273-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P312-P333+P313-P337+P313-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H313-H317-H319-H335-H373-H401 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 624-49-7 ]

* 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 [ 624-49-7 ]
  • Downstream synthetic route of [ 624-49-7 ]

[ 624-49-7 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 75-52-5 ]
  • [ 624-49-7 ]
  • [ 617-52-7 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 3574
  • 2
  • [ 89680-36-4 ]
  • [ 624-49-7 ]
  • [ 617-52-7 ]
Reference: [1] Chemistry Letters, 1984, p. 281 - 284
  • 3
  • [ 624-49-7 ]
  • [ 256658-45-4 ]
  • [ 78607-37-1 ]
  • [ 22050-80-2 ]
  • [ 5952-93-2 ]
Reference: [1] Tetrahedron Letters, 1999, vol. 40, # 50, p. 8849 - 8853
  • 4
  • [ 624-49-7 ]
  • [ 10068-07-2 ]
Reference: [1] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1784 - 1795
  • 5
  • [ 624-49-7 ]
  • [ 13171-64-7 ]
  • [ 608-68-4 ]
Reference: [1] Journal of the American Chemical Society, 1989, vol. 111, p. 9243 - 9244
[2] Journal of Organic Chemistry, 1993, vol. 58, # 8, p. 1991 - 1993
[3] Journal of the American Chemical Society, 1987, vol. 109, # 20, p. 6213 - 6215
[4] Journal of the Chemical Society, Chemical Communications, 1989, # 10, p. 665 - 666
  • 6
  • [ 624-49-7 ]
  • [ 13171-64-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 35, p. 10253 - 10257[2] Angew. Chem., 2016, vol. 128, p. 10409 - 10413,5
  • 7
  • [ 624-49-7 ]
  • [ 40967-67-7 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 11, p. 2564 - 2567
  • 8
  • [ 675-09-2 ]
  • [ 624-49-7 ]
  • [ 50919-64-7 ]
  • [ 25081-39-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1992, vol. 29, # 4, p. 811 - 813
  • 9
  • [ 624-49-7 ]
  • [ 176763-62-5 ]
Reference: [1] Organometallics, 2000, vol. 19, # 9, p. 1615 - 1618
[2] Organometallics, 2000, vol. 19, # 9, p. 1615 - 1618
[3] Organometallics, 2000, vol. 19, # 9, p. 1615 - 1618
[4] Organometallics, 2000, vol. 19, # 9, p. 1615 - 1618
[5] Organometallics, 2000, vol. 19, # 9, p. 1615 - 1618
[6] Organometallics, 2000, vol. 19, # 9, p. 1615 - 1618
  • 10
  • [ 624-49-7 ]
  • [ 188264-84-8 ]
Reference: [1] Organometallics, 2000, vol. 19, # 9, p. 1615 - 1618
[2] Organometallics, 2000, vol. 19, # 9, p. 1615 - 1618
[3] Organometallics, 2000, vol. 19, # 9, p. 1615 - 1618
[4] Organometallics, 2000, vol. 19, # 9, p. 1615 - 1618
[5] Organometallics, 2000, vol. 19, # 9, p. 1615 - 1618
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