(±)-Acenocoumarol

C₁₉H₁₅NO₆CAS 152-72-7353.33 g/mol

Open in Covalent MOL file

Ketone Nitro Phenol

Properties

Molecular formula: C₁₉H₁₅NO₆
Molar mass: 353.33 g/mol
Exact mass: 353.0899 Da
Melting point: 196–199 °C
pKa: 5.05
Water solubility: 9.39 mg/L
logP: 3.52Crippen estimate
Polar surface area: 110.7 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 5

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation82.6% of notifiers
H319 Causes serious eye irritation82.6% of notifiers
H335 May cause respiratory irritation82.6% of notifiers
H360 May damage fertility or the unborn child13% of notifiers
H361 Suspected of damaging fertility or the unborn child82.6% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

152-72-7

SMILES

CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O

InChIKey

VABCILAOYCMVPS-UHFFFAOYSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

39 names · show all

Nicoumalone
3-[α-(p-Nitrophenol)-β-acetylethyl]-4-hydroxycoumarin
3-(α-p-Nitrophenyl-β-acetylethyl)-4-hydroxycoumarin
2H-1-Benzopyran-2-one, 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-
Acenocoumarol
Coumarin, 3-(α-acetonyl-p-nitrobenzyl)-4-hydroxy-
4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-1-benzopyran-2-one
G 23,350
Acenocoumarin
3-(α-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin
3-(α-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin
3-(Alpha-acetonyl-4-nitrobenzyl)-4-hydroxycoumarin
Sincoumar
Sinthrom
Sintrom
Syncoumar
Syncumar
Syntrom
Nitrowarfarin
3-[α-(4′-Nitrophenyl)-β-acetylethyl]-4-hydroxycoumarin
3-[2-Acetyl-1-(p-nitrophenyl)ethyl]-4-hydroxycoumarin
4-Hydroxy-2-oxo-3-[3-oxo-1-(4-nitrophenyl)butyl]-2H-chromene
Sinkumar
Ascumar
G 23350
Zotil
Sinthrome
Sintroma
Trombostop
(±)-Acenocoumarin
(±)-p-Nitrowarfarin
(±)-Nicoumalone
DL-3-(α-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin
Sintrom mitis
Minisintrom
Acitrom
Acenokumarol
Acebron
neo-Sintrom

Work with (±)-Acenocoumarol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(-)-Warfarin5543-57-775 % similar (±)-Warfarin81-81-275 % similar (+-)-Coumachlor81-82-372 % similar (±)-Warfarin sodium129-06-656 % similar Phenprocoumon435-97-252 % similar 4-Hydroxy-3-nitrocoumarin20261-31-849 % similar Bromadiolone28772-56-744 % similar Coumatetralyl5836-29-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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