N-1,4-Benzodioxane-2-carbonyl piperazine

C₁₃H₁₆N₂O₃CAS 70918-00-2248.28 g/mol

Open in Covalent MOL file

Amide Ether Secondary amine

Properties

Molecular formula: C₁₃H₁₆N₂O₃
Molar mass: 248.28 g/mol
Exact mass: 248.1161 Da
Melting point: 85–87 °C
logP: 0.26Crippen estimate
Polar surface area: 50.8 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed64.3% of notifiers
H302 Harmful if swallowed14.3% of notifiers
H311 Toxic in contact with skin64.3% of notifiers
H315 Causes skin irritation28.6% of notifiers
H319 Causes serious eye irritation28.6% of notifiers
H331 Toxic if inhaled64.3% of notifiers
H335 May cause respiratory irritation21.4% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure64.3% of notifiers
H411 Toxic to aquatic life with long lasting effects64.3% of notifiers

Aggregated from 14 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

70918-00-2

SMILES

O=C(C1COc2ccccc2O1)N1CCNCC1

InChIKey

FLUPDJNTYCSBJZ-UHFFFAOYSA-N

InChI

InChI=1S/C13H16N2O3/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12/h1-4,12,14H,5-9H2

Weigh it out

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

Names and synonyms

9 names

1-[(2,3-Dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazine
Methanone, (2,3-dihydro-1,4-benzodioxin-2-yl)-1-piperazinyl-
Piperazine, 1-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]-
1,4-Benzodioxin, piperazine deriv.
(2,3-Dihydro-1,4-benzodioxin-2-yl)-1-piperazinylmethanone
1-(1,4-Benzodioxan-2-ylcarbonyl)piperazine
(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)(piperazin-1-yl)methanone
1-(2,3-Dihydro-1,4-benzodioxine-2-carbonyl)piperazine
2,3-Dihydro-1,4-benzodioxin-3-yl(piperazin-1-yl)methanone

Work with N-1,4-Benzodioxane-2-carbonyl piperazine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(S)-1,4-Benzodioxan-2-carboxypiperazine401941-54-6Defined stereoisomer 1-(1,4-Benzodioxan-2-ylcarbonyl)piperazine hydrochloride70918-74-0Salt

Similar compounds

1,4-Benzodioxane-2-carboxylic acid34385-93-851 % similar 1,4-Benzodioxane-2-carboxylic acid3663-80-751 % similar (R)-1,4-Benzodioxane-2-carboxylic acid70918-53-551 % similar Doxazosin74191-85-848 % similar Ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate4739-94-047 % similar (Piperazin-1-yl)(tetrahydrofuran-2-yl)methanone63074-07-745 % similar 1-Benzoylpiperazine13754-38-644 % similar 2-Methyl-1-(piperazin-1-yl)propan-1-one71260-16-744 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(S)-1-N-Cbz-prolinamide34079-31-7

Elsewhere

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