7-Diethylaminocoumarin-3-carboxylic acid

C₁₄H₁₅NO₄CAS 50995-74-9261.28 g/mol

Open in Covalent MOL file

Carboxylic acid Tertiary amine

Properties

Molecular formula: C₁₄H₁₅NO₄
Molar mass: 261.28 g/mol
Exact mass: 261.1001 Da
logP: 2.34Crippen estimate
Polar surface area: 70.8 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

50995-74-9

SMILES

CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)O

InChIKey

WHCPTFFIERCDSB-UHFFFAOYSA-N

InChI

InChI=1S/C14H15NO4/c1-3-15(4-2)10-6-5-9-7-11(13(16)17)14(18)19-12(9)8-10/h5-8H,3-4H2,1-2H3,(H,16,17)

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Names and synonyms

1 names

7-(Diethylamino)coumarin-3-carboxylic acid

Work with 7-Diethylaminocoumarin-3-carboxylic acid

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

7-Hydroxycoumarin-3-carboxylic acid779-27-160 % similar Coumarin-3-carboxylic acid531-81-757 % similar Coumarin 727425-55-449 % similar 6-Bromo-2-oxo-2H-chromene-3-carboxylic acid2199-87-349 % similar 4-(Diethylamino)benzoic acid5429-28-748 % similar Coumarin 638215-36-048 % similar Macrolex yellow94945-27-448 % similar 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid5809-23-446 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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