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[ CAS No. 85614-52-4 ] {[proInfo.proName]}

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Chemical Structure| 85614-52-4
Chemical Structure| 85614-52-4
Structure of 85614-52-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 85614-52-4 ]

CAS No. :85614-52-4 MDL No. :MFCD19665411
Formula : C7H11NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YLLVYVFTLNSJMR-UHFFFAOYSA-N
M.W : 173.17 Pubchem ID :44154173
Synonyms :

Calculated chemistry of [ 85614-52-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.11
TPSA : 66.84 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) : -8.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : -1.27
Log Po/w (WLOGP) : -1.63
Log Po/w (MLOGP) : -1.03
Log Po/w (SILICOS-IT) : -0.37
Consensus Log Po/w : -0.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.08
Solubility : 210.0 mg/ml ; 1.21 mol/l
Class : Highly soluble
Log S (Ali) : 0.36
Solubility : 399.0 mg/ml ; 2.31 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.11
Solubility : 225.0 mg/ml ; 1.3 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 85614-52-4 ]

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 [ 85614-52-4 ]

* 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 [ 85614-52-4 ]
  • Downstream synthetic route of [ 85614-52-4 ]

[ 85614-52-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 146135-76-4 ]
  • [ 85614-52-4 ]
Reference: [1] Tetrahedron Asymmetry, 1992, vol. 3, # 11, p. 1431 - 1440
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