4-(2-Piperidinoethoxy)benzoic acid hydrochloride

C₁₄H₂₀ClNO₃CAS 84449-80-9285.77 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Tertiary amine

Properties

Molecular formula: C₁₄H₂₀ClNO₃
Molar mass: 285.77 g/mol
Exact mass: 285.1132 Da
Melting point: 276–277 °C
logP: 2.67Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 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

84449-80-9

SMILES

Cl.O=C(O)c1ccc(OCCN2CCCCC2)cc1

InChIKey

CMVTYSMYHSVDIU-UHFFFAOYSA-N

InChI

InChI=1S/C14H19NO3.ClH/c16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15;/h4-7H,1-3,8-11H2,(H,16,17);1H

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

Names and synonyms

4 names

Benzoic acid, 4-[2-(1-piperidinyl)ethoxy]-, hydrochloride (1:1)
Benzoic acid, 4-[2-(1-piperidinyl)ethoxy]-, hydrochloride
4-[2-(1-Piperidinyl)ethoxy]benzoic acid hydrochloride
1-(2-(4-Carboxyphenoxy)ethyl)piperidin-1-ium chloride

Work with 4-(2-Piperidinoethoxy)benzoic acid hydrochloride

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

4-(Hexyloxy)benzoic acid1142-39-857 % similar 4-(Heptyloxy)benzoic acid15872-42-157 % similar 4-(Nonyloxy)benzoic acid15872-43-257 % similar 4-Undecyloxybenzoic acid15872-44-357 % similar 4-(Dodecyloxy)benzoic acid2312-15-457 % similar Octyloxybenzoic acid2493-84-757 % similar 4-(Decyloxy)benzoic acid5519-23-357 % similar 4-Butoxybenzoic acid1498-96-056 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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