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[ CAS No. 693-23-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 693-23-2
Chemical Structure| 693-23-2
Structure of 693-23-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 693-23-2 ]

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Product Details of [ 693-23-2 ]

CAS No. :693-23-2 MDL No. :MFCD00002735
Formula : C12H22O4 Boiling Point : -
Linear Structure Formula :(CH2)10(COOH)2 InChI Key :TVIDDXQYHWJXFK-UHFFFAOYSA-N
M.W : 230.30 Pubchem ID :12736
Synonyms :
Chemical Name :Dodecanedioic acid

Calculated chemistry of [ 693-23-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 11
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 63.34
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) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 3.19
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.13
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.647 mg/ml ; 0.00281 mol/l
Class : Soluble
Log S (Ali) : -4.43
Solubility : 0.00859 mg/ml ; 0.0000373 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.478 mg/ml ; 0.00207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.87

Safety of [ 693-23-2 ]

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 [ 693-23-2 ]

* 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.

  • Downstream synthetic route of [ 693-23-2 ]

[ 693-23-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 623-57-4 ]
  • [ 693-23-2 ]
  • C29H53NO8 [ No CAS ]
  • 2
  • [ 623-57-4 ]
  • [ 693-23-2 ]
  • [2,3-bis-(11-carboxyundecanoyloxy)propyl]trimethylammonium iodide [ No CAS ]
  • 3
  • [ 693-23-2 ]
  • [ 15121-84-3 ]
  • 2-(1-(2-nitrophenyl)ethoxy)-12-oxododecanoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
31% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 0℃; Synthesis of2-(1 -(2-nitrophenyl)ethoxy)-1 2-oxododecanoic acid10480] Dodecanedioic acid (6 g, 26.1 mmol), cat. DMAP, and 1-2(-nitrophenyl)ethanol (1.45 g, 8.7 mmol) were dissolved in DMF (70 mE), and the solution was cooled to 0° C. To the mixture was added 1 -Ethyl-3-(3-dimethylaminopro- pyl)carbodiimide (EDCI) (2.5 g, 13 mmol) and the reaction was stirred overnight and warmed to room temperature. The solution was taken up into EtOAc (500 mE) and washed with water, iN HC1, and sat. NH4C1 solutions. The organic layer was dried over Na2504. The volatiles were evaporated and the residue was purified on silica gel chromatography (gradient hexanes:EtOAc, 5:1 to 4:1 to 3:1 to 2:1), affording 2-(1- (2-nitrophenyl)ethoxy)-12-oxododecanoic acid as a thick oil in 31percent yield. 1H NMR (300 MHz, CDC13): oe=1.21 (br.s, 12H), 1.49-1.66 (m, 7H), 2.20-2.33 (m, 4H), 6.27 (q, 1H, J=6 Hz), 7.30-7.43 (m, 1H), 7.53-7.65 (m, 2H), 7.87 (d, 1H, J=8.2 Hz). 13C NMR (300 Hz, CDC13): oe=20.8, 21.9, 24.6, 24.7, 28.7, 29.0, 29.1, 29.3, 34.0, 34.2, 67.8, 124.3, 127.1, 128.3,133.5, 138.0, 147.7, 172.7, 177.6, 180.3.
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[ 693-23-2 ]

Chemical Structure| 1173019-20-9

A1340064[ 1173019-20-9 ]

dodecanedioic-1,2,3,4,5,6,7,8,9,10,11,12-13C12 acid

Reason: Stable Isotope

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