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[ CAS No. 13726-76-6 ] {[proInfo.proName]}

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Chemical Structure| 13726-76-6
Chemical Structure| 13726-76-6
Structure of 13726-76-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13726-76-6 ]

CAS No. :13726-76-6 MDL No. :MFCD00042632
Formula : C11H22N4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :HSQIYOPBCOPMSS-ZETCQYMHSA-N
M.W :274.32 Pubchem ID :114667
Synonyms :
(S)-2-((tert-Butoxycarbonyl)amino)-5-guanidinopentanoic acid

Calculated chemistry of [ 13726-76-6 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.73
Num. rotatable bonds : 10
Num. H-bond acceptors : 5.0
Num. H-bond donors : 5.0
Molar Refractivity : 70.38
TPSA : 137.53 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) : -8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : -0.8
Log Po/w (WLOGP) : 0.23
Log Po/w (MLOGP) : 0.14
Log Po/w (SILICOS-IT) : -0.68
Consensus Log Po/w : 0.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.38
Solubility : 115.0 mg/ml ; 0.42 mol/l
Class : Very soluble
Log S (Ali) : -1.61
Solubility : 6.75 mg/ml ; 0.0246 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.25
Solubility : 15.3 mg/ml ; 0.0557 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.1

Safety of [ 13726-76-6 ]

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 [ 13726-76-6 ]

* 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 [ 13726-76-6 ]
  • Downstream synthetic route of [ 13726-76-6 ]

[ 13726-76-6 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 74-79-3 ]
  • [ 24424-99-5 ]
  • [ 13726-76-6 ]
Reference: [1] Organic Syntheses, 1985, vol. 63, p. 160 - 160
[2] Journal of Materials Chemistry B, 2014, vol. 2, # 42, p. 7351 - 7359
[3] Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry, 1986, vol. 40, # 4, p. 235 - 241
[4] Molecules, 2011, vol. 16, # 8, p. 6778 - 6790
[5] Patent: CN103833623, 2016, B, . Location in patent: Paragraph 0069; 0070; 0073
  • 2
  • [ 24424-99-5 ]
  • [ 1119-34-2 ]
  • [ 13726-76-6 ]
Reference: [1] Research on Chemical Intermediates, 2018, vol. 44, # 3, p. 1811 - 1832
  • 3
  • [ 10034-88-5 ]
  • [ 74-79-3 ]
  • [ 24424-99-5 ]
  • [ 13726-76-6 ]
Reference: [1] Patent: US4804539, 1989, A,
  • 4
  • [ 1070-19-5 ]
  • [ 74-79-3 ]
  • [ 13726-76-6 ]
Reference: [1] Canadian Journal of Chemistry, 1973, vol. 51, # 12, p. 1910 - 1914
[2] Journal of the American Chemical Society, 1972, vol. 94, p. 2855 - 2859
  • 5
  • [ 34619-03-9 ]
  • [ 1119-34-2 ]
  • [ 13726-76-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1982, vol. 25, # 10, p. 1209 - 1213
  • 6
  • [ 74-79-3 ]
  • [ 691-64-5 ]
  • [ 13726-76-6 ]
Reference: [1] Monatshefte fuer Chemie, 1982, vol. 113, p. 457 - 474
  • 7
  • [ 74-79-3 ]
  • [ 24608-52-4 ]
  • [ 13726-76-6 ]
Reference: [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1973, vol. 13, p. 221 - 222
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