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[ CAS No. 2305-30-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2305-30-8
Chemical Structure| 2305-30-8
Chemical Structure| 2305-30-8
Structure of 2305-30-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2305-30-8 ]

CAS No. :2305-30-8 MDL No. :MFCD01311241
Formula : C8H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :XBZSBBLNHFMTEB-PHDIDXHHSA-N
M.W : 172.18 Pubchem ID :12890857
Synonyms :

Calculated chemistry of [ 2305-30-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.0
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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.91
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 0.54
Log Po/w (SILICOS-IT) : 0.29
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.2
Solubility : 10.8 mg/ml ; 0.0625 mol/l
Class : Very soluble
Log S (Ali) : -1.82
Solubility : 2.59 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.17
Solubility : 255.0 mg/ml ; 1.48 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 2305-30-8 ]

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 [ 2305-30-8 ]

* 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 [ 2305-30-8 ]
  • Downstream synthetic route of [ 2305-30-8 ]

[ 2305-30-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1610728-91-0 ]
  • [ 2305-30-8 ]
Reference: [1] Patent: US2014/142081, 2014, A1, . Location in patent: Paragraph 0324; 0329-0331
[2] Patent: WO2014/79136, 2014, A1, . Location in patent: Page/Page column 106-108
[3] Patent: WO2014/79150, 2014, A1, . Location in patent: Page/Page column 123
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