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[ CAS No. 402-13-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

2D 3D

Chemical Structure| 402-13-1

Chemical Structure| 402-13-1

Structure of 402-13-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 402-13-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 402-13-1 ]

SDS Specification

Alternatived Products of [ 402-13-1 ]

Product Citations

Product Details of [ 402-13-1 ]

CAS No. :	402-13-1	MDL No. :	MFCD00519334
Formula :	C₈H₆F₃NO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NQTLZJODEOHALT-UHFFFAOYSA-N
M.W :	205.13	Pubchem ID :	67869
Synonyms :

Calculated chemistry of [ 402-13-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.81
TPSA :	63.32 ?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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.374 mg/ml ; 0.00182 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.113 mg/ml ; 0.000553 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	1.02 mg/ml ; 0.00497 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Safety of [ 402-13-1 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 402-13-1 ]

* 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 [ 402-13-1 ]
Downstream synthetic route of [ 402-13-1 ]

[ 402-13-1 ] Synthesis Path-Upstream 1~1

1
[ 402-13-1 ]
[ 186602-93-7 ]

Yield	Reaction Conditions	Operation in experiment
100%	With sodium tetrahydroborate; iodine In tetrahydrofuran for 24 h; Heating / reflux	[0069] Representative procedure for the preparation of 2-amino-4- (trifluoromethyl) benzylalcohol (17a): To a suspension of ANTHRANILIC acid 16a (2. 04 g, 10 MMOL), NaBH4 (0. 912 g, 24 MMOL) in THF (10 mL) under N2 at 0 °C was added 12 (2.54 g, 10 MMOL) solution in THF (10 mL) over a period of 10-15 minutes. The resulting reaction mixture was stirred at room temperature for 30 minutes and then at reflux for 24 h. The reaction mixture was cooled to room temperature and MeOH was added very slowly to the mixture till the clear solution was formed. The solvent was removed and the residue was stirred with 20percent KOH (20 mL) at room temperature for 4 h, extracted with CH2CI2 (3 x 100 mL), dried (NA2SO4) and solvent was removed to obtain 1.91 g (100percent) of the requisite ALCOHOL 17A. 1H NMR (CDC13, 300 MHz): 8 7.15 (d, 1H, J = 7.5 Hz), 6.94 (d, 1H, J = 7.5 Hz), 6.91 (s, 1H), 4.71 (s, 2H).
99%	With borane-THF In tetrahydrofuran at 1.5℃; Inert atmosphere	5.1.104 6,7-Didehydro-17-methyl-7'-trifluoromethylquinolino[2',3':6,7]morphinan-3,14β-diol (28c) Compound 28c was prepared from compound 22c according to the procedure used to prepare compound 24a. Yield, 83percent; a white needle crystal. Mp 286-287 °C. IR (KBr): 3267, 2936, 1610, 1446, 1326, 1163, 1121, 1060, 910, 754 cm^-1. ¹H NMR (400 MHz, THF-d₈) δ: 1.27-1.40 (1H, m), 2.17-2.32 (2H, m), 2.38-2.47 (1H, m), 2.42 (3H, s), 2.79-2.98 (3H, m), 3.10 (1H, d, J = 17.6 Hz), 3.25 (1H, d, J = 18.0 Hz), 3.51 (1H, d, J = 17.6 Hz), 3.62 (1H, d, J = 17.6 Hz), 6.43 (1H, dd, J = 2.8, 8.4 Hz), 6.72 (1H, d, J = 2.8 Hz), 6.89 (1H, d, J = 8.4 Hz), 7.57 (1H, dd, J = 1.6, 8.4 Hz), 7.77 (1H, s), 7.82 (1H, d, J = 8.4 Hz), 8.20 (1H, d, J = 1.6 Hz), two protons (OH) was not observed. ¹³C NMR (100 MHz, THF-d₈) δ: 25.1, 37.7, 38.0, 40.9, 41.8, 43.7, 47.0, 63.3, 70.4, 113.0, 115.1, 121.8 (q, J = 3.0 Hz), 126.5 (q, J = 272.9 Hz), 127.4 (q, J = 4.5 Hz), 127.5, 129.8 (2C), 130.5, 130.7 (q, J = 32.1 Hz), 133.0, 135.8, 142.2, 146.8, 157.6, 161.2. HRMS (ESI) Calcd for C₂₅H₂₄F₃N₂O₂ [M+H]⁺: 441.1790. Found: 441.1781.

Reference： [1] Patent: WO2005/30774, 2005, A1, . Location in patent: Page/Page column 20
[2] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 19, p. 5810 - 5831
[3] Angewandte Chemie, International Edition, 2014, vol. 53, # 36, p. 9603 - 9607,5[4] Angew. Chem., 2014, vol. 126, # 36, p. 9757 - 9761,5[5] Angewandte Chemie, 2014, vol. 126, # 36, p. 9757 - 9761,5
[6] Organic Letters, 2015, vol. 17, # 19, p. 4750 - 4753
[7] Patent: US2015/315143, 2015, A1, . Location in patent: Paragraph 0035-0036; 0042-0043
[8] Organic and Biomolecular Chemistry, 2016, vol. 14, # 38, p. 8966 - 8970
[9] Angewandte Chemie - International Edition, 2016, vol. 55, # 49, p. 15272 - 15276[10] Angew. Chem., 2016, vol. 128, # 49, p. 15498 - 15502,5
[11] Organic Letters, 2018, vol. 20, # 6, p. 1526 - 1529
[12] Organic Letters, 2018, vol. 20, # 24, p. 7888 - 7892

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Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Friedel-Crafts Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Leuckart-Wallach Reaction ? Mannich Reaction ? Passerini Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction ? Vilsmeier-Haack Reaction

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H401	Toxic to aquatic life
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H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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