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[ CAS No. 3399-21-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3399-21-1
Chemical Structure| 3399-21-1
Chemical Structure| 3399-21-1
Structure of 3399-21-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3399-21-1 ]

CAS No. :3399-21-1 MDL No. :MFCD00216473
Formula : C10H16O4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 200.23 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 3399-21-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.64
TPSA : 52.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.54
Solubility : 5.75 mg/ml ; 0.0287 mol/l
Class : Very soluble
Log S (Ali) : -1.85
Solubility : 2.83 mg/ml ; 0.0142 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.24
Solubility : 11.4 mg/ml ; 0.057 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 3399-21-1 ]

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

Application In Synthesis of [ 3399-21-1 ]

* 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 [ 3399-21-1 ]
  • Downstream synthetic route of [ 3399-21-1 ]

[ 3399-21-1 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 3399-21-1 ]
  • [ 1004-24-6 ]
Reference: [1] Journal of the Chemical Society, 1953, p. 399,402
  • 2
  • [ 94-60-0 ]
  • [ 3399-22-2 ]
  • [ 3399-21-1 ]
YieldReaction ConditionsOperation in experiment
80 % de With pyridine In methanol at 40℃; for 2 h; (1) Isomerization reaction: 0.5 mol, 100.1 g of a compound (I-b) having a trans/cis isomer ratio of 3/7 to 5/5 in a 200 g methanol solution system at a temperature of 40 ° C,After the isomerization reaction under the catalytic condition of 15 g of pyridine for 2 h, a methanol solution of the compound (II-b) having a trans/cis isomer ratio of 9/1 was obtained;
Reference: [1] Patent: CN108129307, 2018, A, . Location in patent: Paragraph 0029; 0034; 0037; 0039
  • 3
  • [ 1078-58-6 ]
  • [ 3399-21-1 ]
Reference: [1] Journal of the American Chemical Society, 2001, vol. 123, # 12, p. 2895 - 2896
  • 4
  • [ 186581-53-3 ]
  • [ 3399-21-1 ]
Reference: [1] Journal of the American Chemical Society, 2001, vol. 123, # 12, p. 2895 - 2896
  • 5
  • [ 619-81-8 ]
  • [ 18107-18-1 ]
  • [ 3399-21-1 ]
Reference: [1] Patent: US5843973, 1998, A,
  • 6
  • [ 67-56-1 ]
  • [ 619-81-8 ]
  • [ 3399-21-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1888, vol. 245, p. 178
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 20, p. 5537 - 5542
  • 7
  • [ 7647-01-0 ]
  • [ 619-81-8 ]
  • [ 3399-21-1 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 4406,4408
  • 8
  • [ 94-60-0 ]
  • [ 3399-21-1 ]
Reference: [1] Tetrahedron Letters, 1996, vol. 37, # 50, p. 9029 - 9032
  • 9
  • [ 186581-53-3 ]
  • [ 619-81-8 ]
  • [ 3399-21-1 ]
Reference: [1] Chemische Berichte, 1934, vol. 67, p. 1783,1786, 1787
  • 10
  • [ 79368-45-9 ]
  • [ 149-73-5 ]
  • [ 18448-47-0 ]
  • [ 6493-77-2 ]
  • [ 3399-22-2 ]
  • [ 3399-21-1 ]
  • [ 79368-46-0 ]
Reference: [1] Liebigs Annalen der Chemie, 1981, # 8, p. 1394 - 1406
  • 11
  • [ 108-20-3 ]
  • [ 3399-21-1 ]
  • [ 1011-85-4 ]
Reference: [1] Patent: US5843973, 1998, A,
  • 12
  • [ 3399-21-1 ]
  • [ 1011-85-4 ]
Reference: [1] Journal of the American Chemical Society, 1956, vol. 78, p. 4000
[2] Journal of the American Chemical Society, 1957, vol. 79, p. 4762,4763
[3] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 20, p. 5537 - 5542
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