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[ CAS No. 61040-81-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 61040-81-1
Chemical Structure| 61040-81-1
Chemical Structure| 61040-81-1
Structure of 61040-81-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61040-81-1 ]

CAS No. :61040-81-1 MDL No. :MFCD00017506
Formula : C10H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :QIBMVRYNEXOCCF-UHFFFAOYSA-N
M.W : 196.20 Pubchem ID :3764486
Synonyms :

Calculated chemistry of [ 61040-81-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.35
TPSA : 55.76 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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 1.71

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.02 mg/ml ; 0.0052 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.555 mg/ml ; 0.00283 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.749 mg/ml ; 0.00382 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 61040-81-1 ]

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 [ 61040-81-1 ]

* 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 [ 61040-81-1 ]
  • Downstream synthetic route of [ 61040-81-1 ]

[ 61040-81-1 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 74896-66-5 ]
  • [ 61040-81-1 ]
Reference: [1] Synthesis, 1980, # 5, p. 409 - 410
[2] Patent: US4218567, 1980, A,
  • 2
  • [ 1132-21-4 ]
  • [ 74-88-4 ]
  • [ 61040-81-1 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 17, p. 3157 - 3160
  • 3
  • [ 21390-25-0 ]
  • [ 61040-81-1 ]
Reference: [1] Yakugaku Zasshi, 1943, vol. 63, p. 341[2] Chem.Abstr., 1951, p. 5128
[3] Australian Journal of Chemistry, 1968, vol. 21, p. 2989 - 2999
  • 4
  • [ 99-75-2 ]
  • [ 61040-81-1 ]
Reference: [1] Synthesis, 1980, # 5, p. 409 - 410
  • 5
  • [ 28026-96-2 ]
  • [ 77-78-1 ]
  • [ 61040-81-1 ]
Reference: [1] Journal of the Chemical Society, 1934, p. 1531
[2] Yakugaku Zasshi, 1942, vol. 62, p. 491,495[3] Chem.Abstr., 1951, p. 3817
[4] Journal of Organic Chemistry, 1960, vol. 25, p. 2066 - 2067
  • 6
  • [ 874514-68-8 ]
  • [ 61040-81-1 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 3348[2] Journal of the Chemical Society, 1950, p. 3547
  • 7
  • [ 60441-79-4 ]
  • [ 61040-81-1 ]
Reference: [1] Synthesis, 1980, # 5, p. 409 - 410
  • 8
  • [ 874514-68-8 ]
  • [ 108-24-7 ]
  • [ 61040-81-1 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 3348[2] Journal of the Chemical Society, 1950, p. 3547
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