[ CAS No. 1121-78-4 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 1121-78-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1121-78-4 ]

SDS Specification

Alternatived Products of [ 1121-78-4 ]

Product Details of [ 1121-78-4 ]

CAS No. :	1121-78-4	MDL No. :	MFCD00006339
Formula :	C₆H₇NO	Boiling Point :	No data available
Linear Structure Formula :	HO(CH₃)C₅H₃N	InChI Key :	DHLUJPLHLZJUBW-UHFFFAOYSA-N
M.W :	109.13	Pubchem ID :	14275
Synonyms :

Calculated chemistry of [ 1121-78-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.23
TPSA :	33.12 ?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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	2.86 mg/ml ; 0.0262 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	8.93 mg/ml ; 0.0818 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	1.84 mg/ml ; 0.0169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

Safety of [ 1121-78-4 ]

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

Application In Synthesis of [ 1121-78-4 ]

* 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 [ 1121-78-4 ]
Downstream synthetic route of [ 1121-78-4 ]

[ 1121-78-4 ] Synthesis Path-Upstream 1~1

1
[ 1121-78-4 ]
[ 127978-70-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 24, p. 6763 - 6770
[2] Tetrahedron Asymmetry, 2001, vol. 12, # 7, p. 1047 - 1054
[3] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 14, p. 3913 - 3924
[4] Patent: WO2007/120729, 2007, A2,

Yield	Reaction Conditions	Operation in experiment
57%	With potassium carbonate; In acetone; at 20℃; for 20h;	K2CO3 (113 mg, 0.82 mmol) was added to a solution of 2-bromo-l-(2,4,6-trimethyl- phenyl)-ethanone (100 mg, 0.41 mmol) and 5-hydroxy-2-methylpyridine (45 mg, 0.41 mmol) in acetone (5 mL) at room temperature. The reaction was stirred for 2Oh at room temperature then was quenched by addition of water. The extraction was conducted with EtOAc (x2) then the organic phase was washed with brine and dried over MgSO4. The crude residue was the purified by flash chromatography (DCM/MeOH 0-5% gradient) to give the expected compound (62.7 mg, 57%) as yellow oil. TLC single spot at R/ 0.46 (DCM/MeOH 9:1); 1H NMR (270 MHz, CDCl3): delta 2.22 (6H, s), 2.27 (3H, s), 2.46 (3H, s), 4.86 (2H, s), 6.84 (2H, s), 7.02 (IH, d, J = 8.3 Hz), 7.11 (IH, dd, J = 2.8, 8.5 Hz), 8.16 (IH, d, J = 2.8 Hz); LC/MS (APCI) m/z 270 (M+ +H); HPLC tr = 1.84 min (100%) in 10% water-acetonitrile.

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Technical Information

? Appel Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Hydride Reductions ? Jones Oxidation ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Amines ? Reactions of Alcohols ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Swern Oxidation

Historical Records

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[ 1121-78-4 ]

Vorapaxar Related Intermediates

[ 899809-61-1 ]

(R)-4-Hydroxy-N,N-diphenylpent-2-ynamide

[ 380894-77-9 ]

Diethyl ((5-(3-fluorophenyl)pyridin-2-yl)methyl)phosphonate

[ 168823-76-5 ]

5-Bromo-2-(chloromethyl)pyridine

[ 713143-67-0 ]

5-(3-Fluorophenyl)-2-methylpyridine

[ 2875-79-8 ]

N,N-Diphenyl-1H-imidazole-1-carboxamide

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Related Parent Nucleus of
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Pyridines