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[ CAS No. 2873-29-2 ] {[proInfo.proName]}

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Chemical Structure| 2873-29-2
Chemical Structure| 2873-29-2
Structure of 2873-29-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2873-29-2 ]

CAS No. :2873-29-2 MDL No. :MFCD00063253
Formula : C12H16O7 Boiling Point : -
Linear Structure Formula :- InChI Key :LLPWGHLVUPBSLP-UTUOFQBUSA-N
M.W : 272.25 Pubchem ID :688303
Synonyms :

Calculated chemistry of [ 2873-29-2 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.58
Num. rotatable bonds : 7
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.15
TPSA : 88.13 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) : -7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 0.17
Log Po/w (WLOGP) : 0.33
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 0.29
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.17
Solubility : 18.3 mg/ml ; 0.0671 mol/l
Class : Very soluble
Log S (Ali) : -1.58
Solubility : 7.19 mg/ml ; 0.0264 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.48
Solubility : 89.5 mg/ml ; 0.329 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.32

Safety of [ 2873-29-2 ]

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 [ 2873-29-2 ]

* 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 [ 2873-29-2 ]
  • Downstream synthetic route of [ 2873-29-2 ]

[ 2873-29-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 2873-29-2 ]
  • [ 13322-90-2 ]
Reference: [1] Heterocycles, 1989, vol. 28, # 1, p. 433 - 444
  • 2
  • [ 98-88-4 ]
  • [ 2873-29-2 ]
  • [ 13322-90-2 ]
Reference: [1] Synthetic Communications, 1988, vol. 18, # 1, p. 97 - 114
  • 3
  • [ 2873-29-2 ]
  • [ 603130-13-8 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 13, p. 2418 - 2427
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