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[ CAS No. 85452-41-1 ] {[proInfo.proName]}

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Chemical Structure| 85452-41-1
Chemical Structure| 85452-41-1
Structure of 85452-41-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 85452-41-1 ]

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Product Details of [ 85452-41-1 ]

CAS No. :85452-41-1 MDL No. :MFCD22418431
Formula : C14H17NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :AJUPMRQSAXINLZ-UHFFFAOYSA-N
M.W : 263.29 Pubchem ID :13134749
Synonyms :

Calculated chemistry of [ 85452-41-1 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.74
TPSA : 64.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.93
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.867 mg/ml ; 0.00329 mol/l
Class : Soluble
Log S (Ali) : -3.06
Solubility : 0.231 mg/ml ; 0.000878 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.85
Solubility : 0.0376 mg/ml ; 0.000143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.49

Safety of [ 85452-41-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 85452-41-1 ]

* 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 [ 85452-41-1 ]
  • Downstream synthetic route of [ 85452-41-1 ]

[ 85452-41-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 85452-41-1 ]
  • [ 103500-22-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 10, p. 1840 - 1846
[2] Patent: WO2005/79812, 2005, A1, . Location in patent: Page/Page column 47
[3] Patent: WO2005/79812, 2005, A1, . Location in patent: Page/Page column 47
  • 2
  • [ 85452-41-1 ]
  • [ 103500-23-8 ]
  • [ 103500-22-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 10, p. 1840 - 1846
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