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| CAS Number | 152-72-7 |
| Catalog Number | AG006TRY(AGN-PC-0AAF18) |
| Chemical Name | Acenocoumarol |
| EC Number | 205-807-3 |
| IUPAC Name | 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one |
| InChI | InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3 |
| InChI Key | VABCILAOYCMVPS-UHFFFAOYSA-N |
| MDL Number | MFCD00137816 |
| Molecular Formula | C19H15NO6 |
| Molecular Weight | 353.3255 |
| NSC Number | 760052 |
| SMILES | O=C1C(C(C2=CC=C([N+]([O-])=O)C=C2)CC(C)=O)=C(O)C3=CC=CC=C3O1 |
| Synonyms | Acenocoumarin,
Acenocoumarol,
Mini Sintrom,
Mini-Sintrom,
MiniSintrom,
Nicoumalone,
Sinkumar,
Sinthrome,
Sintrom,
Syncoumar,
Syncumar,
Synthrom,
ACENOCOUMAROL,
Acenocoumarin,
Nicoumalone,
Nitrovarfarian,
Nitrowarfarin,
152-72-7,
Nicumalon,
Sinthrome,
Sintrom,
Acenocumarol,
Sinkumar,
Syncoumar,
Syncumar,
Acenocoumarolum,
Sincoumar,
Sinthrom,
Ascumar,
Syntrom,
Zotil,
Acenokumarin,
Neositron,
Sintroma,
Acenocumarolo,
Acenocumarolum,
Nitrophenylacetylethyl-4-hydroxycoumarine,
Acenocoumarolum [INN-Latin],
Acitrom,
Trombostop,
Acenokumarin [Czech],
Acenocumarolo [DCIT],
Acenocoumarol [INN],
G-23350,
3-(alpha-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin,
Acenocoumarol (INN),
G 23350,
3-(alpha-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin,
4-Hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-1-benzopyran-2-one,
HSDB 3201,
3-(alpha-p-Nitrophenyl-beta-acetylethyl)-4-hydroxycoumarin,
EINECS 205-807-3,
3-(alpha-(p-Nitrophenol)-beta-acetylethyl)-4-hydroxycoumarin,
3-(alpha-(4'-Nitrophenyl)-beta-acetylethyl)-4-hydroxycoumarin,
G-23,350,
MLS000539171,
C19H15NO6,
CHEBI:53766,
4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one,
G23350,
2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-,
Acenocoumarol-d4,
Minisintrom,
SMR000162652,
Synthrom,
Mini-sintrom,
DSSTox_CID_2541,
3-(a-acetonyl-p-nitrobenzyl)-4-hydroxycoumarin,
DSSTox_RID_76619,
DSSTox_GSID_22541,
W-108047,
Coumarin, 3-(alpha-acetonyl-p-nitrobenzyl)-4-hydroxy-,
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one,
2-hydroxy-3-[1-(4-nitrophenyl)-3-oxo-butyl]chromen-4-one,
4-Hydroxy-3-[1-(4-Nitrophenyl)-3-oxobutyl]-2H-1-benzopyran-2-one,
2H-1-Benzopyran-2-one, 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-,
Mini-sintrom (TN),
(R)-(+)-Acenocoumarol,
4-hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-chromen-2-one,
Acenocoumarol [INN:BAN:NF],
NCGC00016414-01,
CAS-152-72-7,
Prestwick_773,
2-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-4h-chromen-4-one,
Opera_ID_1500,
Prestwick0_000110,
Prestwick1_000110,
Prestwick2_000110,
Prestwick3_000110,
AC1L1S7P,
AC1Q1Z5F,
SCHEMBL33543,
BSPBio_000100,
AB-014/25000129,
MLS001074461,
(+/-)-ACENOCOUMARIN,
SPBio_002039,
BPBio1_000110,
CHEMBL397420,
GTPL9015,
SCHEMBL1477562,
Jsp002948,
3-(alpha-Acetonyl-para-nitrobenzyl)-4-hydroxy-coumarin,
DTXSID2022541,
CTK2H8029,
CTK8F7500,
2-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-4-one,
Acenocoumarol, >=98% (HPLC),
VABCILAOYCMVPS-UHFFFAOYSA-N,
HMS1568E22,
HMS2095E22,
HMS2232P20,
HMS3372J11,
HMS3713F17,
Pharmakon1600-01502411,
HY-B1014,
Tox21_110430,
MFCD00137816,
NSC760052,
AKOS015962123,
Tox21_110430_1,
AB03786,
API0000345,
CCG-213077,
CS-4527,
DB01418,
MCULE-6023926157,
NSC-760052,
NCGC00179658-01,
NCGC00179658-04,
AN-23328,
LS-55093,
SC-19741,
( inverted exclamation markA)-Acenocoumarin,
AB00513804,
FT-0660961,
D07064,
AB00513804_02,
AB00527557-09,
152A727,
3-(|A-Acetonyl-p-nitrobenzyl)-4-hydroxy-coumarin,
SR-01000678252,
3-(alpha-Acetonyl-p-nitrobenzyl)-4-hydroxy-coumarin,
SR-01000678252-3,
3-(.alpha.-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin,
3-(.alpha.-Acetonyl-p-nitrophenyl)-4-hydroxycoumarin,
BRD-A65051990-001-03-8,
3-(.alpha.-Acetonyl-p-nitrobenzyl)-4-hydroxy-coumarin,
Coumarin, 3-(.alpha.-acetonyl-p-nitrobenzyl)-4-hydroxy-,
3-(.alpha.-p-Nitrophenyl-.beta.-acetylethyl)-4-hydroxycoumarin,
3-(.alpha.-(4-Nitrophenyl)-.beta.-acetylethyl)-4-hydroxycoumarin,
3-(.alpha.-(p-Nitrophenol)-.beta.-acetylethyl)-4-hydroxycoumarin,
4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one #,
Acenocoumarol, United States Pharmacopeia (USP) Reference Standard,
1185071-64-0,
70897-81-3,
Mini Sintrom,
Sinthrome (TN),
Sintrom (TN),
UNII-I6WP63U32H,
D05HFY,
Acenocoumarol Alliance Brand,
Acenocoumarol Novartis Brand,
Acenocoumarol Ciba-Geigy Brand,
Alliance Brand of Acenocoumarol,
I6WP63U32H,
Novartis Brand of Acenocoumarol,
CID9052,
Ciba Geigy Brand of Acenocoumarol,
Ciba-Geigy Brand of Acenocoumarol,
AR-1E2350,
C19-H15-N-O6,
D000074,
2H-1-Benzopirano-2-ona, 4-hidroxi-3-[1-(4-nitrofenil)-3-oxobutil]-,
15526-61-1,
66556-77-2,
|
| Complexity | 614 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 353.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 353.33g/mol |
| Monoisotopic Mass | 353.09g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 109A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
| Symbol: | |
| Hazard Class | |
| Hazard statements | H302-H315-H319-H335 |
| Packing Group | |
| Precautionary statements | P261-P305+P351+P338 |
| UN Code | \N |
| Chemical Name: | Batch Number: | |
| Chemical Structure: | CAS Registry No: | |
| Product ID: | ||
| Manufacture Date: | ||
| Storage Temperature: | ||
| Formula: | ||
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| Test: | Result: |

