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Quality Control of [ 338454-30-1 ] Purity: 97% SDS Specification

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Product Details of [ 338454-30-1 ]

CAS No. :	338454-30-1
Formula :	C₁₄H₁₅BO₃
M.W :	242.08
SMILES Code :	CC1=C(OCC2=CC=CC=C2)C=CC(=C1)B(O)O
MDL No. :	MFCD06409944
InChI Key :	QPXFEWQLALNXEZ-UHFFFAOYSA-N
Pubchem ID :	17750522

Safety of [ 338454-30-1 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 338454-30-1 ] Show Less

Physicochemical Properties

Num. heavy atoms	18
Num. arom. heavy atoms	12
Fraction Csp3	0.14
Num. rotatable bonds	4
Num. H-bond acceptors	3.0
Num. H-bond donors	2.0
Molar Refractivity	72.21
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	49.69 ?2

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.0
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.66
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.1
Log P_o/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.	1.8
Log P_o/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	1.26
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.37

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.25
Solubility	0.137 mg/ml ; 0.000568 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.	-3.35
Solubility	0.107 mg/ml ; 0.000442 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	-4.34
Solubility	0.011 mg/ml ; 0.0000453 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	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.	-5.89 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<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)	2.2

Application In Synthesis of [ 338454-30-1 ]

* 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.

Downstream synthetic route of [ 338454-30-1 ]

[ 338454-30-1 ] Synthesis Path-Downstream 1~23

1
[ 198275-89-7 ]
[ 338454-30-1 ]
[ 309947-26-0 ]

References: [1]Chemistry - A European Journal,2000,vol. 6,p. 3821 - 3837.

2
C₁₆H₁₉BO₃ [ No CAS ]
[ 338454-30-1 ]

References: [1]Chemistry - A European Journal,2000,vol. 6,p. 3821 - 3837.

3
[ 2362-12-1 ]
[ 338454-30-1 ]

References: [1]Chemistry - A European Journal,2000,vol. 6,p. 3821 - 3837.

4
[ 338454-32-3 ]
[ 338454-30-1 ]

Yield	Reaction Conditions	Operation in experiment
65%		4-Bromo-1-benzyloxy-2-methyl-benzene (6.9 g; 25 mmol) is dissolved in tetrahydrofuran (37.5 ml; dried over a molecular sieve) and the solution is cooled to -78 C. A 1.6 M n-butyllithium solution in n-hexane (17 ml; 27.5 mmol) is added dropwise in the course of 30 minutes such that the temperature does not rise above -70 C. After a further 10 minutes at this temperature, trimethyl borate (8.3 ml; 75 mmol) is added dropwise in the course of 25 minutes at below -70 C. The reaction mixture is allowed to warm slowly to room temperature overnight. It is then cooled to 0 C. and an aqueous 1 N hydrochloric acid solution is added dropwise. The reaction mixture is diluted with water and ethyl acetate, the phases are separated and the aqueous phase is re-extracted with ethyl acetate. The combined organic phases are washed successively with water and a saturated aqueous sodium chloride solution, dried over magnesium sulphate, filtered with suction and concentrated. [00235] Yield: 3.95 g (65%) 4-benzyloxy-3-methyl-phenylboron acid as a white powder. [00236] MS(ISN): 301.2 (M-H)-

References: [1]Patent: US6821980,2004,B1 .Location in patent: Page column 28.
[2]Chemistry - A European Journal,2000,vol. 6,p. 3821 - 3837.

5
[ 100-39-0 ]
polymer-bound NMe₃⁽¹⁺⁾*SCN^(1-) [ No CAS ]
[ 338454-30-1 ]

References: [1]Chemistry - A European Journal,2000,vol. 6,p. 3821 - 3837.

6
[ 338454-30-1 ]
3-(4'-Benzyloxy-3'-methylbiphenyl-4-yloxy)propane-1,2-diol [ No CAS ]

References: [1]Chemistry - A European Journal,2000,vol. 6,p. 3821 - 3837.

7
[ 1374341-97-5 ]
[ 338454-30-1 ]
[ 1374341-98-6 ]

Yield	Reaction Conditions	Operation in experiment
	With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In water; acetonitrile; at 80℃; for 48.0h;Inert atmosphere;	Step E. Ethyl 1-{6-[4'-(benzyloxy-4-chloro-3'-methylbiphenyl-2-yl]pyridin-2-yl}-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate To a flask containing the product from the above Step D (2.11 g, 3.88 mmol) were added <strong>[338454-30-1][4-(benzyloxy)-3-methylphenyl]boronic acid</strong> (1.410 g, 5.83 mmol) and dichloro bis(triphenylphosphine)palladium (0.41 g, 0.58 mmol). Acetonitrile (25 mL) and sodium carbonate (7.77 mL of 1.0 M aqueous solution, 7.77 mmol) were added, and the resulting mixture was degassed via nitrogen sparge. The reaction mixture was stirred at 80 C. for 48 h, then was allowed to cool to room temperature and was poured into water. The mixture was extracted with EtOAc, and the organic phase was concentrated in vacuo. Purification by chromatography on silica gel (0 to 25% EtOAc in hexanes, then 30 to 100% EtOAc in hexanes) provided the title compound: LCMS m/z 591.9 [M+H]+; 1H NMR (500 MHz, CDCl3) delta 8.15 (s, 1H), 7.74 (d, J=2.2 Hz, 1H), 7.59 (t, J=7.9 Hz, 1H), 7.48-7.31 (m, 8H), 6.98 (d, J=1.8 Hz, 1H), 6.93 (d, J=7.7 Hz, 1H), 6.87 (dd, J=8.4, 2.2 Hz, 1H), 6.77 (d, J=8.4 Hz, 1H), 5.06 (s, 2H), 4.40 (q, J=7.1 Hz, 2H), 2.21 (s, 3H), 1.40 (t, J=7.2 Hz, 3H).

References: [1]Patent: US2013/210798,2013,A1 .Location in patent: Paragraph 0170; 0171.

8
tert-butyl 3-(6-chloro-3,4-dihydro-2,7-naphthyridin-2(1H)-yl)propanoate [ No CAS ]
[ 338454-30-1 ]
tert-butyl 3-(6-(4-(benzyloxy)-3-methylphenyl)-3,4-dihydro-2,7-naphthyridin-2(1H)-yl)propanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68.4%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In N,N-dimethyl-formamide; at 120℃; for 0.5h;Inert atmosphere;	This compound was prepared from compound XXIa in accordance with scheme 2 using 4-benzyloxy-3-methylphenylboronic acid (compound VI with R?=H, R?3- CH3). Compound XXIa (445 mg; 1.50 mmol; 1 eq) was dissolved in 10 mL DMF. 4- benzyloxy-3-methylphenylboronic acid (436 mg; 1.80 mmol; 1.2 eq) and sodiumcarbonate (397 mg; 3.75 mmol; 2.5 eq) were added under stirring and the mixtures was degassed with argon for 5 mi Tetrakis(triphenylphosphine)-palladium(0) (87 mg; 0.075 mmol; 0.05 eq) was added and the mixture was stirred for 30 mm at 120C. The mixture was evaporated. The residue was extracted with DCM/water. After phase separation, the organic phase was washed one with water, dried withMgSO4 and evaporated. The oily residue was dissolved in DCM and purified by flash chromatography (silica gel, DMC/MeOH 95:5 giving the product with a yield of 470mg (1.025 mmol; 68.4%).

References: [1]Patent: WO2017/36978,2017,A1 .Location in patent: Page/Page column 159.

9
[ 1151665-15-4 ]
[ 338454-30-1 ]
tert-butyl 2-(4-(benzyloxy)-3-methylphenyl)-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate [ No CAS ]