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[ CAS No. 72324-39-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 72324-39-1
Chemical Structure| 72324-39-1
Chemical Structure| 72324-39-1
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Quality Control of [ 72324-39-1 ]

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Product Details of [ 72324-39-1 ]

CAS No. :72324-39-1 MDL No. :MFCD03425724
Formula : C8H10O5 Boiling Point : -
Linear Structure Formula :- InChI Key :BTJDMDJIAAHSRG-UHFFFAOYSA-N
M.W : 186.16 Pubchem ID :2763470
Synonyms :

Calculated chemistry of [ 72324-39-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.62
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.26
TPSA : 69.67 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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 0.58
Log Po/w (WLOGP) : 0.03
Log Po/w (MLOGP) : 0.02
Log Po/w (SILICOS-IT) : 0.99
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.29
Solubility : 9.47 mg/ml ; 0.0509 mol/l
Class : Very soluble
Log S (Ali) : -1.62
Solubility : 4.51 mg/ml ; 0.0242 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.12
Solubility : 14.2 mg/ml ; 0.0762 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 72324-39-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 72324-39-1 ]

* 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 [ 72324-39-1 ]
  • Downstream synthetic route of [ 72324-39-1 ]

[ 72324-39-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 72324-39-1 ]
  • [ 17356-08-0 ]
  • [ 56-04-2 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2011, vol. 50, # 5, p. 745 - 747
  • 2
  • [ 67-56-1 ]
  • [ 555-16-8 ]
  • [ 72324-39-1 ]
  • [ 21829-09-4 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2011, vol. 50, # 5, p. 745 - 747
  • 3
  • [ 67-56-1 ]
  • [ 104-88-1 ]
  • [ 72324-39-1 ]
  • [ 73257-49-5 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2011, vol. 50, # 5, p. 745 - 747
  • 4
  • [ 1113-21-9 ]
  • [ 72324-39-1 ]
  • [ 6809-52-5 ]
Reference: [1] Patent: WO2012/31028, 2012, A2, . Location in patent: Page/Page column 39-40
[2] Patent: WO2013/130654, 2013, A1, . Location in patent: Paragraph 0282; 0283
[3] Patent: WO2014/107686, 2014, A1, . Location in patent: Paragraph 0307
[4] Patent: WO2014/163643, 2014, A1, . Location in patent: Paragraph 0295
[5] Patent: US2015/133431, 2015, A1, . Location in patent: Paragraph 0356; 0357
  • 5
  • [ 1113-21-9 ]
  • [ 72324-39-1 ]
  • [ 3796-64-3 ]
  • [ 6809-52-5 ]
YieldReaction ConditionsOperation in experiment
78.6 g With aluminum isopropoxide In para-xylene at 150℃; for 8 h; In a flask add 100mL Geranyl linalool (0.3 mol) ,68 gram of acetyl Meldrum's acid (0.36mol )and 6.2 g of aluminum isopropoxide (0. 03mol) dissolved in 600mL of p-Xylene. To theflask was immersed in a preheated oil bath to 150 ° C and stirred for 8 hours.The reaction mixture was cooled to room temperature concentrate on a rotary evaporator, Washed with 50 mL of 5percent bymass percentage concentration of NaHCO3, Extracted three times with300mL of CH2Cl2 then combined organic layersand the organic phase was dried overanhydrous MgSO4 . Filtered, concentrated and theconcentrate liquid was subjected to a molecular distillation , the feeding rateis 2mL / min and Inlet temperature 70 ° C. the heating temperature at 140 ° C, vacuum degree is 2.5Pa, the molecular distillation after the organic phase of using the packed column for Further distillation under reducedpressure,and its oil pump vacuum degreeis 10Pa. Glass filler, Reflux ratiodistillation gradually increased from 20:1 to 2:1 Control Separation and kettle bottoms temperature does not exceed190 ° C/upto 190o. To give/obtain78.6 g pale yellow oil teprenone. 79. 3percent is Calculated  the conversion rate ,Teprenone content99. 63percentsingle cis (5Z, 9E, 13E): all-trans(5E, 9E, 13E) = 0. 63. Identification and detection of patterns in Figures 1and 2.
Reference: [1] Patent: CN103739470, 2016, B, . Location in patent: Paragraph 0025-0026
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