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[ CAS No. 105-71-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 105-71-5
Chemical Structure| 105-71-5
Chemical Structure| 105-71-5
Structure of 105-71-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 105-71-5 ]

CAS No. :105-71-5 MDL No. :MFCD00466506
Formula : C9H17NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :TYINRDVTTNNFKL-UHFFFAOYSA-N
M.W : 203.24 Pubchem ID :66925
Synonyms :

Calculated chemistry of [ 105-71-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.84
TPSA : 55.84 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) : -7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : -0.09
Log Po/w (WLOGP) : 0.04
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : 0.44
Consensus Log Po/w : 0.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.52
Solubility : 62.0 mg/ml ; 0.305 mol/l
Class : Very soluble
Log S (Ali) : -0.63
Solubility : 47.6 mg/ml ; 0.234 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.38
Solubility : 8.43 mg/ml ; 0.0415 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.43

Safety of [ 105-71-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 105-71-5 ]

* 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 [ 105-71-5 ]
  • Downstream synthetic route of [ 105-71-5 ]

[ 105-71-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 105-71-5 ]
  • [ 1445-73-4 ]
Reference: [1] Journal of Organic Chemistry, 1945, vol. 10, p. 277,278
  • 2
  • [ 292638-85-8 ]
  • [ 74-89-5 ]
  • [ 24549-12-0 ]
  • [ 105-71-5 ]
Reference: [1] Journal of Organic Chemistry, 1945, vol. 10, p. 277,278
[2] Journal of the American Chemical Society, 1949, vol. 71, p. 465
[3] Monatshefte fuer Chemie, 1948, vol. 78, p. 133
[4] Monatshefte fuer Chemie, 1930, vol. 63, p. 230,232
[5] Patent: WO2009/127815, 2009, A1, . Location in patent: Page/Page column 38-39
  • 3
  • [ 105-71-5 ]
  • [ 26822-37-7 ]
Reference: [1] Journal of Organic Chemistry, 1945, vol. 10, p. 277,278
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