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Chemical Structure| 108052-76-2 Chemical Structure| 108052-76-2
Chemical Structure| 108052-76-2

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CAS No.: 108052-76-2

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Product Details of [ 108052-76-2 ]

CAS No. :108052-76-2
Formula : C12H15BrO2
M.W : 271.15
SMILES Code : C(C)(C)(C)OC(C1=CC=C(C=C1)CBr)=O
MDL No. :MFCD04973450
InChI Key :GSIBTIUXYYFCPU-UHFFFAOYSA-N
Pubchem ID :11414578

Safety of [ 108052-76-2 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302+H312-H314
Precautionary Statements:P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501
Class:8
UN#:3261
Packing Group:Ⅲ

Calculated chemistry of [ 108052-76-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 15
Num. arom. heavy atoms 6
Fraction Csp3 0.42
Num. rotatable bonds 4
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 65.02
TPSA ?

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

26.3 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

3.06
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

3.32
Log Po/w (WLOGP)?

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

3.38
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.

3.53
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

3.49
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.36

Water Solubility

Log S (ESOL):?

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

-3.64
Solubility 0.0614 mg/ml ; 0.000227 mol/l
Class?

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

Soluble
Log S (Ali)?

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

-3.55
Solubility 0.0767 mg/ml ; 0.000283 mol/l
Class?

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

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

-4.55
Solubility 0.00757 mg/ml ; 0.0000279 mol/l
Class?

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

Moderately 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

 Yes
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

 Yes
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.

-5.6 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

 0.0
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

1.0 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<0.0
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)

 2.0

Application In Synthesis of [ 108052-76-2 ]

* 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 [ 108052-76-2 ]

[ 108052-76-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 108052-76-2 ]
  • [ 171178-47-5 ]
  • [ 845639-56-7 ]
YieldReaction ConditionsOperation in experiment
98% Step (F) : 4- (6-CHLORO-4-OXO-4H-PYRIDO [3, 4-D] PYRIMIDIN-3-YLMETHYL)-BENZOIC acid tert-butyl ester A 2 L round bottomed flask was charged with 6-chloro-3H-pyrido [3,4- D] PYRIMIDIN-4-ONE (61.9 g, 0.34 moles), CS2CO3 (155 g, 0. 48 moles, 1.4 mole equivalents), and 900 mL of DMF. The slurry was stirred for 5 minutes, then t- butyl-4-bromomethylbenzoate (129 g, 0.48 moles, 1.4 mole equivalents) was added, and stirring of the resulting thick slurry was continued. After 15 minutes HPLC (C18,4 : 1/CH3CN : 0. 1% TFA, 254 nm, 1 ML/MIN) showed less than 3% of 6-chloro-3H-pyrido [3,4-d] PYRIMIDIN-4-ONE remained. After 30 minutes the reaction was complete. Added 450 mL of H20 to the slurry, and collected the resulting solid by filtration. The solid was washed twice with 2: 1/DMF: H20, once with H2O, and dried overnight in the vacuum oven at 45C. The reaction yielded 124 g (98% total) OF 4- (6-CHLORO-4-OXO-4H-PYRIDO [3,4-d] pyrimidin-3- ylmethyl) -benzoic acid tert-butyl ester as a white solid that was 99% pure by HPLC. OH (DMSO) 8.94 (1 H, d), 8. 71 (1 H, s), 7.99 (1 H, d), 7. 83 (2 H, d), 7.45 (2 H, d), 5.26 (2 H, s), 1.49 (9 H, s) MS [M+H] + 372 HPLC 99.02%, RT 2. 90 min ; YMC Pack Pro C18 4. 6X150 mm, 3F ; A: 0.05% TFA in H2O, B: 0. 05% TFA in CH3CN ; 10% B to 95% B over 15 minutes, hold for 5 minutes; X 240 nm, 1 ml/min
  • 2
  • [ 108052-76-2 ]
  • [ 35344-95-7 ]
  • tert-butyl 4-((4-formyl-1H-pyrazol-1-yl)methyl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
34.5% Intermediate 7 (0.829 g, 8.63 mmol) was dissolved in DMF (0.43 mL), and the solution was cooled to 0 °C. NaH, 60percent dispersion in mineral oil (380 mg, 9.49 mmol) was added portionwise under argon. The reaction mixture was stirred for 15 minutes at 0°C, then a solution of tert-butyl 4-(bromomethyl)benzoate (2.57 g, 9.49 mmol) in 10 mLof DMF was added. The reaction mixture was allowed to warm to rt and stirred overnight. The reaction mixture was cooled to 0 °C and carefully quenched with water, then diluted with EtOAc, washed with 10percent LiC1 and brine, dried over Na2SO4, filtered and concentrated. The residue was purified by silica gel chromatography to provide 46A (0.85 g, 34.5percent). MS(ESI) m/z 287.1 (M+H)t
 

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