[ CAS No. 1443-80-7 ] {[proInfo.proName]}

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2D 3D

Structure of 1443-80-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1443-80-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1443-80-7 ]

SDS Specification

Alternatived Products of [ 1443-80-7 ]

Product Details of [ 1443-80-7 ]

CAS No. :	1443-80-7	MDL No. :	MFCD00001825
Formula :	C₉H₇NO	Boiling Point :	-
Linear Structure Formula :	CH₃C(O)(C₆H₄)CN	InChI Key :	NLPHXWGWBKZSJC-UHFFFAOYSA-N
M.W :	145.16	Pubchem ID :	74044
Synonyms :

Calculated chemistry of [ 1443-80-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.35
TPSA :	40.86 ?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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.07 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	3.07 mg/ml ; 0.0211 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.232 mg/ml ; 0.0016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Safety of [ 1443-80-7 ]

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 [ 1443-80-7 ]

* 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 [ 1443-80-7 ]
Downstream synthetic route of [ 1443-80-7 ]

[ 1443-80-7 ] Synthesis Path-Upstream 1~1

1
[ 623-00-7 ]
[ 108-24-7 ]
[ 1591-30-6 ]
[ 1443-80-7 ]
[ 32446-66-5 ]
[ 100-47-0 ]

Reference： [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 936 - 942

[ 1443-80-7 ] Synthesis Path-Downstream 1~2

1
[ 1443-80-7 ]
[ 16313-65-8 ]
2-(4-cyanobenzoyl)-6-nitro-4(3H)-quinazolinone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	With iodine; In water; dimethyl sulfoxide; at 20 - 110℃; for 2h;	0.9 g of 4-cyanoacetophenone was dissolved in 10 mL of DMSO, and 0.8 g of iodine was slowly added.1.1g added dropwise at room temperature<strong>[16313-65-8]<strong>[16313-65-8]2-Amino-5-nitrobenzamid</strong>e</strong> dissolved in 10mLa solution of DMSO,The reaction was carried out at 110 C for 2 h.100 mL of water was added to the reaction system.Extracted with (3 x 40 mL) ethyl acetate.The iodine was removed by washing with (2 x 30 mL) saturated NaHSO3 solution.After washing with water, dried over anhydrous magnesium sulfate.Evaporate the solvent under reduced pressure.The residue was separated by chromatography (eluent: ethyl acetate: petroleum ether = 1:3).2-(4-cyanobenzoyl)-6-nitro-4(3H)-quinazolinone 1.4g,Yield 72%,

Reference： [1]Patent: CN109897008,2019,A .Location in patent: Paragraph 0091-0094

2
[ 1443-80-7 ]
[ 7051-15-2 ]
C₁₇H₁₅NO₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
98%	With C48H64ClN3Pd; sodium t-butanolate; In 1,4-dioxane; at 100.0℃; for 4.0h;	The 13.9g acetophenone (115.6mmol), 10.9g chlorobenzene (96.7mmol), 11.1g sodium tert-butoxide (115.6mmol) and 0.35g azacarbene imine palladium catalyst added in Example 6 9.8g p-cyanoacetophenone (67.3mmol), 9.6g <strong>[7051-15-2]2,6-dimethoxychlorobenzene</strong> (56.1mmol), 6.5g sodium tert-butoxide (60mmol) and 0.2g azacyclocarbene imines The palladium catalyst and 60 mL of 1,4-dioxane solvent were not changed under other conditions, and the target product was obtained 14.0 g, and the isolated yield was 89%.In Example 6, the 0.35g nitrogen heterocyclic carbene imine palladium catalyst A1 was replaced with 0.24g A2, 0.29g A3, 0.34g A4, 0.24g A5, and the separation yields were 98%, 96%, 90%, 90%.

Reference： [1]Patent: CN110818545,2020,A .Location in patent: Paragraph 0130-0133

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Isomers

Technical Information

? Appel Reaction ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blaise Reaction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chugaev Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Jones Oxidation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Swern Oxidation ? Tebbe Olefination ? Thorpe-Ziegler Reaction ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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P342	If experiencing respiratory symptoms:
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H401	Toxic to aquatic life
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H412	Harmful 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. 1443-80-7 ] {[proInfo.proName]}

Quality Control of [ 1443-80-7 ]

Related Doc. of [ 1443-80-7 ]

Product Details of [ 1443-80-7 ]

Calculated chemistry of [ 1443-80-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1443-80-7 ]

Application In Synthesis of [ 1443-80-7 ]

[ 1443-80-7 ] Synthesis Path-Upstream 1~1

[ 1443-80-7 ] Synthesis Path-Downstream 1~2

Technical Information

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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