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[ CAS No. 498-95-3 ] {[proInfo.proName]}

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Chemical Structure| 498-95-3
Chemical Structure| 498-95-3
Structure of 498-95-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 498-95-3 ]

CAS No. :498-95-3 MDL No. :MFCD00005992
Formula : C6H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 129.16 Pubchem ID :-
Synonyms :
Chemical Name :Piperidine-3-carboxylic acid

Calculated chemistry of [ 498-95-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.33
TPSA : 49.33 ?2

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) : -9.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : -2.89
Log Po/w (WLOGP) : -0.31
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 0.46
Consensus Log Po/w : -0.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.25
Solubility : 2280.0 mg/ml ; 17.6 mol/l
Class : Highly soluble
Log S (Ali) : 2.41
Solubility : 33300.0 mg/ml ; 258.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.42
Solubility : 48.5 mg/ml ; 0.376 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 498-95-3 ]

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 [ 498-95-3 ]

* 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 [ 498-95-3 ]
  • Downstream synthetic route of [ 498-95-3 ]

[ 498-95-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 82911-69-1 ]
  • [ 498-95-3 ]
  • [ 193693-68-4 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 23, p. 8077 - 8085
  • 2
  • [ 82911-69-1 ]
  • [ 498-95-3 ]
  • [ 193693-68-4 ]
  • [ 193693-67-3 ]
Reference: [1] Helvetica Chimica Acta, 2005, vol. 88, # 8, p. 2235 - 2249
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