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Chemical Structure| 872-36-6 Chemical Structure| 872-36-6
Chemical Structure| 872-36-6

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CAS No.: 872-36-6

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Product Details of [ 872-36-6 ]

CAS No. :872-36-6
Formula : C3H2O3
M.W : 86.05
MDL No. :MFCD00005380
InChI Key :VAYTZRYEBVHVLE-UHFFFAOYSA-N
Pubchem ID :13385

Safety of [ 872-36-6 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302-H311-H315-H317-H318-H373-H411
Precautionary Statements:P273-P280-P305+P351+P338-P312
Class:6.1
UN#:2810
Packing Group:Ⅲ

Calculated chemistry of [ 872-36-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 6
Num. arom. heavy atoms 5
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 17.24
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

43.35 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.13
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.3
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.23
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

-1.08
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.16
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.35

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.18
Solubility 5.7 mg/ml ; 0.0662 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-0.77
Solubility 14.5 mg/ml ; 0.169 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-1.04
Solubility 7.79 mg/ml ; 0.0906 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.61 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.67

Application In Synthesis [ 872-36-6 ]

* 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 [ 872-36-6 ]

[ 872-36-6 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 872-36-6 ]
  • [ 694-87-1 ]
  • [ 127541-95-1 ]
  • 2
  • [ 872-36-6 ]
  • [ 170229-98-8 ]
  • [ 157672-20-3 ]
YieldReaction ConditionsOperation in experiment
36% With polyphosphoric acid; at 170℃; for 3h; A mixture of 4-Bromo-3-methyl-benzamide (1 g, 4.67 mmol) and vinylene carbonate (0.4 ml, 6.30 mmol) in PPA (15 ml) was heated to 170 C. for 3 h. Upon completion, the reaction was cooled, quenched with water, and extracted with EtOAc. The organic phase was washed with brine, dried over Na2SO4, and concentrated. The crude material was purified by column chromatography to give 2-(4-Bromo-3-methyl-phenyl)-oxazole (400 mg, 36%).
  • 3
  • [ 872-36-6 ]
  • [ 618-89-3 ]
  • [ 1313497-03-8 ]
YieldReaction ConditionsOperation in experiment
55% With palladium diacetate; caesium carbonate; triphenylphosphine; In N,N-dimethyl-formamide; at 120℃; for 1h;Inert atmosphere; General procedure: A stirred mixture of bromobenzene (471 mg, 3.0 mmol), vinylene carbonate (86 mg, 1.0 mmol), Pd(OAc)2 (22 mg, 10 mol %), PPh3 (52 mg, 20 mol %), and Cs2CO3 (715 mg, 2.2 mmol) in DMF (1.5 mL) was heated to 120 C for 30 min under nitrogen atmosphere. After aqueous extractive workup and column chromatographic purification process (hexanes/EtOAc, 20:1) benzil was obtained as a pale yellow solid, 170 mg (81% based on vinylene carbonate), along with biphenyl (65 mg, 28% based on bromobenzene) as a white solid.
  • 4
  • [ 872-36-6 ]
  • [ 621-38-5 ]
  • [ 244169-07-1 ]
  • 5
  • [ 872-36-6 ]
  • [ 1019-85-8 ]
  • C15H9ClN2 [ No CAS ]
  • 6
  • [ 872-36-6 ]
  • [ 83706-98-3 ]
  • 4-((Z)-4,4,4-trifluoro-2-butenoxy)-1,3-dioxolan-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With triethylamine; at 0 - 20℃; for 1.0h;Inert atmosphere; Vinylene carbonate (86 mg, 1 mmol) and triethylamine (10 mg, 0.1 mmol) were mixed. The system was purged with nitrogen, and <strong>[83706-98-3](Z)-4,4,4-trifluoro-2-buten-1-ol</strong> (126 mg, 1 mmol) was dropwise added at 0 C. The solution was returned to room temperature and stirred for one hour, whereby 190 mg (yield: 90%) of the target product represented by the following formula was obtained.
 

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