Fexofenadine hydrochloride

C₃₂H₄₀ClNO₄CAS 153439-40-8538.13 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Tertiary amine

Properties

Molecular formula: C₃₂H₄₀ClNO₄
Molar mass: 538.13 g/mol
Exact mass: 537.2646 Da
logP: 5.93Crippen estimate
Polar surface area: 81.0 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 10

Hazards

Danger

H302 Harmful if swallowed28.6% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation28.6% of notifiers
H317 May cause an allergic skin reaction42.9% of notifiers
H319 Causes serious eye irritation28.6% of notifiers
H335 May cause respiratory irritation14.3% of notifiers
H360 May damage fertility or the unborn child42.9% of notifiers
H361d Suspected of damaging the unborn child14.3% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

153439-40-8

SMILES

CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl

InChIKey

RRJFVPUCXDGFJB-UHFFFAOYSA-N

InChI

InChI=1S/C32H39NO4.ClH/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);1H

Weigh it out

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Names and synonyms

16 names · show all

Benzeneacetic acid, 4-[1-hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethyl-, hydrochloride (1:1)
Benzeneacetic acid, 4-[1-hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethyl-, hydrochloride
MDL 16455A
Allegra
Telfast
Telfast BD
Alernex
Fexo
Fexofen
Feksine
Fexadyne
Vivafeks
Fastofen
Fexodine
Rapido
2-(4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl]phenyl)-2-methylpropanoic acid hydrochloride

Work with Fexofenadine 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

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.

Fexofenadine83799-24-0Free base

Similar compounds

Terfenadine50679-08-870 % similar 2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester154477-55-151 % similar 2-Methyl-2-phenylpropanoic acid826-55-143 % similar α,α-Diphenyl-4-piperidinemethanol hydrochloride1798-50-138 % similar (±)-Trihexyphenidyl hydrochloride52-49-336 % similar α-Cyclopropyl-α-phenylbenzenemethanol5785-66-036 % similar 2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-036 % similar Alpha-Cyclopentylmandelic acid427-49-636 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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