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[ CAS No. 876-05-1 ] {[proInfo.proName]}

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Chemical Structure| 876-05-1
Chemical Structure| 876-05-1
Structure of 876-05-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 876-05-1 ]

CAS No. :876-05-1 MDL No. :MFCD01311175
Formula : C7H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :LNGJOYPCXLOTKL-SYDPRGILSA-N
M.W : 158.15 Pubchem ID :238129
Synonyms :

Calculated chemistry of [ 876-05-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.19
TPSA : 74.6 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) : -7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.68
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.03
Consensus Log Po/w : 0.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.78
Solubility : 26.4 mg/ml ; 0.167 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 8.63 mg/ml ; 0.0546 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.46
Solubility : 454.0 mg/ml ; 2.87 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 876-05-1 ]

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 [ 876-05-1 ]

* 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 [ 876-05-1 ]
  • Downstream synthetic route of [ 876-05-1 ]

[ 876-05-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 876-05-1 ]
  • [ 71830-08-5 ]
Reference: [1] Tetrahedron Asymmetry, 1992, vol. 3, # 2, p. 199 - 200
  • 2
  • [ 876-05-1 ]
  • [ 84545-00-6 ]
Reference: [1] Canadian Journal of Chemistry, 1988, vol. 66, # 1, p. 61 - 70
[2] Tetrahedron Asymmetry, 1992, vol. 3, # 2, p. 199 - 200
[3] Journal of Medicinal Chemistry, 2016, vol. 59, # 7, p. 3452 - 3470
  • 3
  • [ 67-56-1 ]
  • [ 876-05-1 ]
  • [ 84545-00-6 ]
Reference: [1] Chemische Berichte, 1936, vol. 69, p. 1195,1198
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