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[ CAS No. 505-52-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 505-52-2
Chemical Structure| 505-52-2
Chemical Structure| 505-52-2
Structure of 505-52-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 505-52-2 ]

CAS No. :505-52-2 MDL No. :MFCD00002740
Formula : C13H24O4 Boiling Point : -
Linear Structure Formula :CO2H(CH2)11CO2H InChI Key :DXNCZXXFRKPEPY-UHFFFAOYSA-N
M.W : 244.33 Pubchem ID :10458
Synonyms :
Chemical Name :Tridecanedioic acid

Calculated chemistry of [ 505-52-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.85
Num. rotatable bonds : 12
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 68.15
TPSA : 74.6 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) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 3.74
Log Po/w (WLOGP) : 3.45
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.294 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (Ali) : -5.0
Solubility : 0.00245 mg/ml ; 0.00001 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.2 mg/ml ; 0.000818 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.98

Safety of [ 505-52-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273-P305+P351+P338 UN#:N/A
Hazard Statements:H319-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 505-52-2 ]

* 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 [ 505-52-2 ]
  • Downstream synthetic route of [ 505-52-2 ]

[ 505-52-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 505-52-2 ]
  • [ 13362-52-2 ]
Reference: [1] Synthetic Communications, 2000, vol. 30, # 23, p. 4387 - 4395
[2] Tetrahedron, 1998, vol. 54, # 27, p. 7735 - 7748
[3] Patent: EP2711369, 2014, A1, . Location in patent: Page/Page column 16
[4] European Journal of Organic Chemistry, 2006, # 5, p. 1285 - 1295
[5] Journal of Organic Chemistry, 1995, vol. 60, # 16, p. 5314 - 5315
[6] Journal of the American Chemical Society, 1962, vol. 84, p. 2170 - 2178
[7] Journal of Chemical Thermodynamics, 1999, vol. 31, # 4, p. 537 - 546
[8] Journal of the American Chemical Society, 2003, vol. 125, # 30, p. 8980 - 8981
[9] Journal of Medicinal Chemistry, 2004, vol. 47, # 25, p. 6270 - 6282
[10] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 10, p. 2637 - 2640
[11] Journal of the American Chemical Society, 2000, vol. 122, # 40, p. 9862 - 9863
[12] Chemistry - A European Journal, 2007, vol. 13, # 18, p. 5300 - 5307
[13] Bulletin of the Chemical Society of Japan, 1986, vol. 59, # 11, p. 3535 - 3539
[14] Liebigs Annalen der Chemie, 1991, # 3, p. 253 - 257
[15] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 21, p. 6525 - 6542
[16] Molecules, 2017, vol. 22, # 6,
[17] Journal of Chemistry, 2018, vol. 2018,
  • 2
  • [ 139662-50-3 ]
  • [ 505-52-2 ]
  • [ 333-93-7 ]
Reference: [1] Helvetica Chimica Acta, 1992, vol. 75, # 1, p. 62 - 68
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