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[ CAS No. 111-20-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 111-20-6
Chemical Structure| 111-20-6
Structure of 111-20-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 111-20-6 ]

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Product Details of [ 111-20-6 ]

CAS No. :111-20-6 MDL No. :MFCD00004440
Formula : C10H18O4 Boiling Point : -
Linear Structure Formula :(C4H8CO2H)2 InChI Key :CXMXRPHRNRROMY-UHFFFAOYSA-N
M.W : 202.25 Pubchem ID :5192
Synonyms :
Sebacic acid

Calculated chemistry of [ 111-20-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.73
TPSA : 74.6 ?2

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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 3.0 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (Ali) : -3.31
Solubility : 0.0997 mg/ml ; 0.000493 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.87
Solubility : 2.72 mg/ml ; 0.0135 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.67

Safety of [ 111-20-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 111-20-6 ]

* 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 [ 111-20-6 ]

[ 111-20-6 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 111-20-6 ]
  • [ 1454-85-9 ]
  • [ 26719-49-3 ]
  • 2
  • [ 111-20-6 ]
  • [ 3452-97-9 ]
  • [ 74347-07-2 ]
  • 3
  • [ 111-20-6 ]
  • [ 75-65-0 ]
  • [ 234081-96-0 ]
  • 4
  • [ 6066-82-6 ]
  • [ 111-20-6 ]
  • [ 159350-38-6 ]
  • 5
  • [ 111-20-6 ]
  • [ 4054-67-5 ]
  • 2C10H14N4*C10H18O4 [ No CAS ]
  • 6
  • [ 1004-38-2 ]
  • [ 111-20-6 ]
  • C4H7N5*2C10H18O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% In ethanol; water; for 0.5h; General procedure: To a 10 ml of ethanol-H2O mixed solution containing H2NPA(0.20 mmol) and <strong>[1004-38-2]TAP</strong>I (0.10 mmol) was stirred for half an hourcontinually. The resulting clear solution was evaporated at20e25 C, and an irregular, colorless bulk crystal was obtained afterseven days. The resulting crystals were filtered and dried afterrinsed with ethanol-H2O mixed solution. Yield: 70%. Analysiscalculated for C12H14N6O7: C, 40.64; H, 3.95; N, 23.71%. Found: C,40.35; H, 4.00; N, 23.51%. Infrared spectrum (KBr disc, cm1):3441s, 3409s, 3208m, 3082m, 2416w, 1679s, 1651s, 1607s, 1569s,1538s, 1454m, 1431m, 1413m, 1351s, 1261m, 1155m, 1133w, 1077w,972w, 912m, 843w, 830m, 810m, 782s, 763m, 705s, 661w, 587m,532s.
  • 7
  • [ 82410-79-5 ]
  • [ 111-20-6 ]
  • cadmium(II) nitrate tetrhydrate [ No CAS ]
  • C10H16O4(2-)*Cd(2+)*C16H18N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% General procedure: A mixture of sebacic acid (0.101 g, 0.5 mmol), Cd(NO3)2·4H2O(0.154 g, 0.5 mmol), 1,2-mbix (0.134 g, 0.5 mmol) and water (10 mL)was stirred for 30 min. The pH value of the mixture was adjusted to 6.0with 1 mol L-1 NaOH solution, and then the resulting mixture wastransferred and sealed in a 25 mL Teflon-lined stainless-steel containerand heated at 160 C for three days. After slowly cooled to room temperature, the brown crystals of 1 were collected.
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