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[ CAS No. 505-48-6 ] {[proInfo.proName]}

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Chemical Structure| 505-48-6
Chemical Structure| 505-48-6
Structure of 505-48-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 505-48-6 ]

CAS No. :505-48-6 MDL No. :MFCD00004428
Formula : C8H14O4 Boiling Point : -
Linear Structure Formula :HCO2(CH2)6CO2H InChI Key :TYFQFVWCELRYAO-UHFFFAOYSA-N
M.W : 174.19 Pubchem ID :10457
Synonyms :
Octanedioic acid
Chemical Name :Octanedioic acid

Calculated chemistry of [ 505-48-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.11
TPSA : 74.6 ?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) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 1.03
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 0.88
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.11
Solubility : 13.6 mg/ml ; 0.0782 mol/l
Class : Very soluble
Log S (Ali) : -2.19
Solubility : 1.13 mg/ml ; 0.00651 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.05
Solubility : 15.4 mg/ml ; 0.0885 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 505-48-6 ]

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

Application In Synthesis of [ 505-48-6 ]

* 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.

  • Downstream synthetic route of [ 505-48-6 ]

[ 505-48-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 505-48-6 ]
  • [ 1454-85-9 ]
  • [ 26719-38-0 ]
  • 2
  • [ 505-48-6 ]
  • [ 4054-67-5 ]
  • [ 7732-18-5 ]
  • [ 20667-12-3 ]
  • [(silver)2(3,3′,5,5′-tetramethyl-4,4′-bipyrazole)4(suberate)] heptahydrate [ No CAS ]
  • 3
  • [ 505-48-6 ]
  • [ 4054-67-5 ]
  • [(silver)2(3,3′,5,5′-tetramethyl-4,4′-bipyrazole)4(suberate)] [ No CAS ]
  • 4
  • [ 505-48-6 ]
  • [ 18653-98-0 ]
  • 0.5C16H20N2O2*0.5C8H14O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
77.7% In methanol; chloroform; Salt 1 was prepared by mixing L1 (0.27 g, 1.0 mmol) and AA (0.15 g, 1.0 mmol) in an acetonitrile-methanol mixture (v/v%, 1:4, 10 ml).The resulting solution was stirred for 6 h, and filtered through Celite. The filtrate was evaporated until dryness under vacuum, and the white solid obtained was redissolved in methanol. The same procedure was applied on salt 3 as outlined above for 1 using SUA (0.17 g, 1.0 mmol) with 77.7% (0.35 g, 0.78 mmol)yields. Anal. Calcd. (%) for C24H34N2O6 (446.54): C, 64.55; H, 7.67;N, 6.27. Found: C, 63.87; H, 7.56; N, 6.53. FT-IR (KBr, cm-1):3659, 3337, 2945, 2845, 2759, 2617, 2259, 2049, 1611, 1529,1455, 1377, 1256, 1109, 1057, 931, 841, 791, 529. 1H NMR(DMSO-d6, ppm) δ: 12.21 (s, br, 4H, NH2), 5.99-6.59 (m, 8H, CH,Ar L1), 3.18 (t, 4H, CH2, aliphatic L1), 2.29 (s, 4H, CH2, Benzylic L1), 2.16 (t, 4H, CH2, SUA2-), 1.54 (t, 4H, CH2, SUA2-), 1.28 (m, 4H,CH2, SUA2-).
  • 5
  • [ 505-48-6 ]
  • [ 4054-67-5 ]
  • 2C10H14N4*C8H14O4 [ No CAS ]
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