CAS No.152-72-7,ACENOCOUMAROL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	152-72-7
Name:	ACENOCOUMAROL
Article Data:	12

Formula:	C₁₉H₁₅NO₆
Molecular Weight:	353.331
Synonyms:	Acenocoumarol(6CI);Coumarin, 3-(a-acetonyl-p-nitrobenzyl)-4-hydroxy- (8CI);3-(Alpha-acetonyl-4-nitrobenzyl)-4-hydroxycoumarin;3-(a-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin;3-(a-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin;3-(a-p-Nitrophenyl-b-acetylethyl)-4-hydroxycoumarin;3-[a-(4'-Nitrophenyl)-b-acetylethyl]-4-hydroxycoumarin;3-[a-(p-Nitrophenol)-b-acetylethyl]-4-hydroxycoumarin;4-Hydroxy-2-oxo-3-[3-oxo-1-(4-nitrophenyl)butyl]-2H-chromene;Acenocoumarin;Acitrom;Ascumar;DL-3-(a-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin;G 23,350;Minisintrom;Nicoumalone;Nitrowarfarin;Sinkumar;Sinthrome;Sintrom;Sintrom Mitis;Syncumar;Syntrom;Trombostop;Zotil;
EINECS:	205-807-3
Density:	1.427 g/cm³
Melting Point:	196-199 °C
Boiling Point:	592.718 °C at 760 mmHg
Flash Point:	312.265 °C
Appearance:	White crystalline solid
Hazard Symbols:	Xn
Risk Codes:	63-22-36/37/38
Safety:	26-36/37
Transport Information:	UN 2811
PSA:	113.33000
LogP:	4.04100

Synthetic route

: 1076-38-6
4-hydroxy[1]benzopyran-2-one

: 946-49-6, 3490-37-7, 30625-98-0
(E)-4-(4-nitrophenyl)-3-buten-2-one

: 152-72-7
acenocoumarol

Conditions

Conditions	Yield
With polystyrene-divinylbenzene support prepared with 2-ethylhexanoic acid as porogen with immobilized 1,5,7-triazabicyclo[4.4.0]dec-5-ene at 100℃; for 72h; Reagent/catalyst; Michael Addition; Green chemistry;	96%
With N-ethyl-N,N-diisopropylamine In water for 18h; Michael Addition; Reflux;	96%

: 946-49-6, 3490-37-7, 30625-98-0
4-(p-nitrophenyl)-3-butene-2-one

: 1076-38-6
4-hydroxy[1]benzopyran-2-one

: 152-72-7
acenocoumarol

Conditions

Conditions	Yield
potassium fluoride; N-benzyl-N,N,N-triethylammonium chloride In water for 2h; Product distribution; Heating; var. catalysts;	92%
potassium fluoride; N-benzyl-N,N,N-triethylammonium chloride In water for 2h; Heating;	92%

: 1076-38-6
4-hydroxy[1]benzopyran-2-one

: 116-11-0
2-Methoxypropene

: 555-16-8
4-nitrobenzaldehdye

: 152-72-7
acenocoumarol

Conditions

Conditions	Yield
Stage #1: 4-hydroxy[1]benzopyran-2-one; 2-Methoxypropene; 4-nitrobenzaldehdye With ethylenediamine diacetic acid In 1,4-dioxane at 90℃; tandem Knoevenagel-hetero-Diels-Alder reaction; Stage #2: With hydrogenchloride; silica gel In water; trifluoroacetic acid at 20℃;

...Expand

: 152-72-7
acenocoumarol

: 14602-86-9
(1R,2S,5R)-menthyl chloroformate

: Carbonic acid (1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl ester 3-[1-(4-nitro-phenyl)-3-oxo-butyl]-2-oxo-2H-chromen-4-yl ester

Conditions

Conditions	Yield
With TEA In 1,2-dichloro-ethane for 0.5h; Ambient temperature;	100%

: 152-72-7
acenocoumarol

: 4-Hydroxy-3-[3-[(E)-hydroxyimino]-1-(4-nitro-phenyl)-butyl]-chromen-2-one

Conditions

Conditions	Yield
With pyridine; sodium hydroxide; hydroxylamine hydrochloride In ethanol 1) 12 h, 2) reflux, 6 h;	70%

: 67-56-1
methanol

: 152-72-7
acenocoumarol

: 2-methoxy-2-methyl-4-(4-nitro-phenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one

: 2-methoxy-2-methyl-4-(4-nitro-phenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one

Conditions

Conditions	Yield
With hydrogenchloride for 22h; Reflux;	A 12% B 64%

...Expand

: 152-72-7
acenocoumarol

: 108-24-7
acetic anhydride

: 4-acetoxy-3-<1-(4-nitrophenyl)-3-oxobutyl>-2H-1-benzopyran-2-one

Conditions

Conditions	Yield
for 1h; Heating;	49.4%

: 152-72-7
acenocoumarol

: 4'-Amino-warfarin

Conditions

Conditions	Yield
With hydrogen; nickel

: 152-72-7
acenocoumarol

: 4-[1-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-3-oxo-butyl]-benzenediazonium; chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: H2 / Raney Ni 2: 1.) ice-bath, 1 h, 2.) 0 deg C, overnight View Scheme

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Chemistry

Chemistry informtion about Acenocoumarol (CAS NO.152-72-7) is:
IUPAC Name: 2-Hydroxy-3-[1-(4-Nitrophenyl)-3-Oxobutyl]Chromen-4-One
Synonyms: 3-(Alpha-(4'-Nitrophenyl)-Beta-Acetylethyl)-4-Hydroxycoumarin ; 3-(Alpha-(P-Nitrophenol)-Beta-Acetylethyl)-4-Hydroxycoumarin ; 3-(Alpha-Acetonyl-4-Nitrobenzyl)-4-Hydroxycoumarin ; 3-(Alpha-Acetonyl-P-Nitrobenzyl)-4-Hydroxy-Coumari ; 3-(Alpha-Acetonyl-P-Nitrobenzyl)-4-Hydroxy-Coumarin ; 3-(Alpha-P-Nitrophenyl-Beta-Acetylethyl)-4-Hydroxycoumarin ; 4-Hydroxy-3-(1-(4-Nitrophenyl)-3-Oxobutyl)-2h-1-Benzopyran-2-On ; 4-Hydroxy-3-(1-(4-Nitrophenyl)-3-Oxobutyl)-2h-1-Benzopyran-2-One
Product Categories: Aromatics ; Chiral Reagents ; Heterocycles ; Intermediates & Fine Chemicals ; Pharmaceuticals
MF: C₁₉H₁₅NO₆
MW: 353.33
EINECS: 205-807-3
Density: 1.427 g/cm³
Melting Point: 196-1990°C
Flash Point: 312.3 °C
Boiling Point: 592.7 °C at 760 mmHg
Vapour Pressure: 6.78E-15 mmHg at 25°C
Enthalpy of Vaporization: 92.95 kJ/mol
Following is the molecular structure of Acenocoumarol (CAS NO.152-72-7) is:

Uses

Acenocoumarol (CAS NO.152-72-7) can be used as R-Enantiomer of Acenocoumarol. Vitamin K antagonist; It is structurally similar to Warfarin and used as Anticoagulant.

Production

Raw materials are 4-Hydroxycoumarin-->4-Phenyl-1-butene .

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	115mg/kg (115mg/kg)	"Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 6, 1989.
mouse	LD50	oral	1470mg/kg (1470mg/kg)	Therapie. Vol. 11, Pg. 85, 1956.
rat	LD50	oral	513mg/kg (513mg/kg)	"Handbook of Analytical Toxicology," Sunshine, I., ed., Cleveland, OH, Chemical Rubber Co., 1969Vol. -, Pg. 3, 1969.

Safety Profile

Poison by intraperitoneal route. Moderately toxic by ingestion. A human teratogen by an unspecified route. When heated to decomposition it emits toxic fumes such as NO_x. See also WARFARIN.
RIDADR: 2811
HazardClass: 6.1(b)
PackingGroup: III

Specification

Acenocoumarol (CAS NO.152-72-7) is a white crystalline solidis.It is an anticoagulant that functions as a vitamin K antagonist (like warfarin). It is a derivative of coumarin and is marketed under the brand names Sintrom and Sinthrome.