Astemizole

C₂₈H₃₁FN₄OCAS 68844-77-9458.58 g/mol

Open in Covalent MOL file

Aryl halide Ether Tertiary amine

Properties

Molecular formula: C₂₈H₃₁FN₄O
Molar mass: 458.58 g/mol
Exact mass: 458.2482 Da
Melting point: 149.1 °C
logP: 4.77Crippen estimate
Polar surface area: 45.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 7

Hazards

Warning

H315 Causes skin irritation97.1% of notifiers
H319 Causes serious eye irritation97.1% of notifiers
H335 May cause respiratory irritation97.1% of notifiers

Aggregated from 70 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

68844-77-9

SMILES

COc1ccc(CCN2CCC(N=c3[nH]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1

InChIKey

GXDALQBWZGODGZ-UHFFFAOYSA-N

InChI

InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)

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Names and synonyms

18 names · show all

1H-Benzimidazol-2-amine, 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-
1-[(4-Fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-1H-benzimidazol-2-amine
Hismanal
Novo-nastizol A
Retolen
Astemisan
Histamen
Histaminos
Laridal
Kelp
Paralergin
Histazol
Metodik
R 43512
Waruzol
NSC 329963
Stemiz
1-(4-Fluorobenzyl)-2-(1-(4-methoxyphenethyl)piperidin-4-yl)aminobenzimidazole

Work with Astemizole

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

2-Chloro-1-(4-fluorobenzyl)-1H-benzimidazole84946-20-332 % similar 4-Fluoroanisole459-60-932 % similar Pravadoline92623-83-131 % similar 2-Amino-1-benzylbenzimidazole43182-10-131 % similar Mizolastine108612-45-931 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook