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Astemizole 100mg

CAT: 0628-A13899-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A13899-100Size:100 mg
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CAS Number
68844-77-9

Chemical Information

Astemizole

Astemizole is a piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position. It has a role as an anticoronaviral agent, a H1-receptor antagonist and an anti-allergic agent. It is a member of benzimidazoles and a member of piperidines.

CAS Number68844-77-9
PubChem CID2247
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine
Molecular FormulaC28H31FN4O
Molecular Weight458.6
XLogP6
Topological Polar Surface Area42.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity599
SMILES
COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F
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)
InChIKey
GXDALQBWZGODGZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Astemizole
CAS: 68844-77-9
CID: 2247
Formula: C28H31FN4O
MW: 458.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.6
XLogP36
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass458.24818979
Monoisotopic Mass458.24818979
Topological Polar Surface Area42.3 Ų
Heavy Atom Count34
Formal Charge0
Complexity599
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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