[ CAS No. 2124-47-2 ] {[proInfo.proName]}

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2D 3D

Structure of 2124-47-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2124-47-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2124-47-2 ]

SDS Specification

Alternatived Products of [ 2124-47-2 ]

Product Details of [ 2124-47-2 ]

CAS No. :	2124-47-2	MDL No. :	MFCD00025199
Formula :	C₈H₁₀N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUIOVGPUAJSYCD-UHFFFAOYSA-N
M.W :	166.18	Pubchem ID :	228007
Synonyms :

Calculated chemistry of [ 2124-47-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.6
TPSA :	71.84 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	0.817 mg/ml ; 0.00492 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.196 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.08 mg/ml ; 0.00652 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Safety of [ 2124-47-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 2124-47-2 ]

* 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.

Upstream synthesis route of [ 2124-47-2 ]
Downstream synthetic route of [ 2124-47-2 ]

[ 2124-47-2 ] Synthesis Path-Upstream 1~2

1
[ 2124-47-2 ]
[ 69383-68-2 ]

Yield	Reaction Conditions	Operation in experiment
47%	With sodium nitrite In hydrogenchloride; water	4-Chloro-6-nitro-m-xylene A solution of sodium nitrite (7.2 g, 0.1 mol) in water (20 mL) was added dropwise over 45 min at <5 °C to a stirred suspension of 5-nitro-2,4-xylidine (16.6 g, 0.1 mol) in conc. hydrochloric acid (300 mL). After complete addition the reaction was stirred at <5 °C for 1 h then a solution of copper(I)chloride (16.0 g, 0.16 mol) in conc. hydrochloric acid (50 mL) was added dropwise over 20 min at <5 °C (CARE: effervescence at first). The reaction was then warmed from 0 °C to room temperature and stirred for 18 h. The mixture was then carefully poured into water (1 L) and extracted with ethyl acetate (3 x 300 mL). The combined organic extracts were dried (magnesium sulfate), filtered and the solvent removed under vacuum to leave a crude oil. The oil was purified by flash column chromatography (SiO₂; heptane) to give the product as a yellow oil (8.8 g, 47percent). IR ν_max (film)/cm^-1 3103, 2985, 2935, 2863, 2744, 2432, 1610, 1572, 1518, 1480, 1454, 1384, 1346, 1286, 1266, 1244, 1197, 1166, 1157, 1107, 1036, 982, 894, 842, 759, 746, 725, 704, 646 and 602; NMR δ_H (400 MHz; CDCl₃) 8.01 (1H, s), 7.20 (1H, s), 2.56 (3H, s), 2.41 (3H, s).

Reference： [1] Patent: EP1147110, 2003, B1,

2
[ 2124-47-2 ]
[ 69383-68-2 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1892, vol. 271, p. 17
[2] Recueil des Travaux Chimiques des Pays-Bas, 1952, vol. 71, p. 1213,1218

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Isomers

Technical Information

? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Friedel-Crafts Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction ? Vilsmeier-Haack Reaction

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Ghs Precautionary Statements

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Code	Phrase
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P321
P322
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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H200	Unstable explosive
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 2124-47-2 ] {[proInfo.proName]}

Quality Control of [ 2124-47-2 ]

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Product Details of [ 2124-47-2 ]