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[ CAS No. 30727-18-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 30727-18-5
Chemical Structure| 30727-18-5
Chemical Structure| 30727-18-5
Structure of 30727-18-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 30727-18-5 ]

CAS No. :30727-18-5 MDL No. :MFCD00006492
Formula : C9H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZICBNHLULHJETL-UHFFFAOYSA-N
M.W : 171.24 Pubchem ID :566742
Synonyms :
Chemical Name :Ethyl 1-methylpipecolinate

Calculated chemistry of [ 30727-18-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.36
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 1.12
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 4.26 mg/ml ; 0.0249 mol/l
Class : Very soluble
Log S (Ali) : -1.66
Solubility : 3.79 mg/ml ; 0.0221 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.24
Solubility : 9.92 mg/ml ; 0.0579 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 30727-18-5 ]

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 [ 30727-18-5 ]

* 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 [ 30727-18-5 ]
  • Downstream synthetic route of [ 30727-18-5 ]

[ 30727-18-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 50-00-0 ]
  • [ 15862-72-3 ]
  • [ 30727-18-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1996, # 20, p. 2545 - 2552
  • 2
  • [ 2524-52-9 ]
  • [ 30727-18-5 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 3831
[2] Collection of Czechoslovak Chemical Communications, 1957, vol. 22, p. 286,288, 289
  • 3
  • [ 34285-36-4 ]
  • [ 30727-18-5 ]
Reference: [1] Yakugaku Zasshi, 1953, vol. 73, p. 66,70[2] Chem.Abstr., 1953, p. 10532
[3] Journal of the American Chemical Society, 1959, vol. 81, p. 704,707
[4] Collection of Czechoslovak Chemical Communications, 1957, vol. 22, p. 286,288, 289
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