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[ CAS No. 68858-21-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 68858-21-9
Chemical Structure| 68858-21-9
Chemical Structure| 68858-21-9
Structure of 68858-21-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 68858-21-9 ]

CAS No. :68858-21-9 MDL No. :MFCD00057827
Formula : C9H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :VUCNQOPCYRJCGQ-UHFFFAOYSA-N
M.W : 182.17 Pubchem ID :194291
Synonyms :

Calculated chemistry of [ 68858-21-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.64
TPSA : 66.76 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) : -6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.61
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : 0.52
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 6.75 mg/ml ; 0.037 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 4.72 mg/ml ; 0.0259 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.75
Solubility : 3.27 mg/ml ; 0.0179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 68858-21-9 ]

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 [ 68858-21-9 ]

* 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 [ 68858-21-9 ]
  • Downstream synthetic route of [ 68858-21-9 ]

[ 68858-21-9 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 22042-71-3 ]
  • [ 68858-21-9 ]
Reference: [1] Main Group Metal Chemistry, 2015, vol. 38, # 5-6, p. 157 - 164
[2] Patent: CN105622387, 2016, A, . Location in patent: Paragraph 0005; 0013
  • 2
  • [ 77284-29-8 ]
  • [ 68858-21-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 538 - 546
  • 3
  • [ 144-55-8 ]
  • [ 126771-41-3 ]
  • [ 68858-21-9 ]
Reference: [1] Patent: US5187270, 1993, A,
  • 4
  • [ 103258-64-6 ]
  • [ 68858-21-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 23, p. 10049 - 10060
  • 5
  • [ 122-59-8 ]
  • [ 68858-21-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 538 - 546
  • 6
  • [ 123-08-0 ]
  • [ 68858-21-9 ]
Reference: [1] Main Group Metal Chemistry, 2015, vol. 38, # 5-6, p. 157 - 164
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