Coumarin 6

C₂₀H₁₈N₂O₂SCAS 38215-36-0350.44 g/mol

Open in Covalent MOL file

Tertiary amine

Properties

Molecular formula: C₂₀H₁₈N₂O₂S
Molar mass: 350.44 g/mol
Exact mass: 350.1089 Da
Melting point: 212 °C
logP: 4.92Crippen estimate
Polar surface area: 46.3 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

38215-36-0

SMILES

CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1

InChIKey

VBVAVBCYMYWNOU-UHFFFAOYSA-N

InChI

InChI=1S/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3

Weigh it out

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

Names and synonyms

11 names

2H-1-Benzopyran-2-one, 3-(2-benzothiazolyl)-7-(diethylamino)-
Coumarin, 3-(2-benzothiazolyl)-7-(diethylamino)-
3-(2-Benzothiazolyl)-7-(diethylamino)-2H-1-benzopyran-2-one
Coumarin 540
3-(2-Benzothiazolyl-7-(diethylamino)coumarin
3-(2′-Benzothiazolyl)-7-N,N-diethylaminocoumarin
NSC 290432
3-(Benzothiazol-2-yl)-7-diethylamino-2H-benzopyran-2-one
NK 1858
3-Benzothiazol-2-yl-7-diethylamino-chromen-2-one
3-(1,3-Benzothiazol-2-yl)-7-(diethylamino)chromen-2-one

Work with Coumarin 6

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

Coumarin 727425-55-466 % similar Macrolex yellow94945-27-456 % similar C 545T155306-71-149 % similar 7-Diethylaminocoumarin-3-carboxylic acid50995-74-948 % similar 3-(Diethylamino)-7-oxo-7H-[1]benzopyrano[3′,2′:3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile52372-36-843 % similar Nile red7385-67-341 % similar Solvent red 19752372-39-139 % similar 4-Methyl-7-diethylaminocoumarin91-44-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook