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Labetalone hydrochloride

CAT: 1568-C10700Size: 25 mgDry Ice: YesHazardous: No
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CAT#:1568-C10700Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
96441-14-4
Synonyms
Benzoic amide
SKU
C10700-25mg
Target
Adrenergic Receptor
Applications
Neuronal Signaling
Smiles
CC (CCC1=CC=CC=C1) NCC (=O) C2=CC (=C (C=C2) O) C (=O) N.Cl
Molecular Formula
C19H22N2O3.HCl
Additionnal Information
Labetalone hydrochloride (Benzoic amide) is hydrochloride form of labetalone, a blocker of both alpha- and beta-adrenergic receptors that is used as an antihypertensive.
Storage Conditions
2 years -80 in solvent

Chemical Information

Labetalone hydrochloride

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CAS Number96441-14-4
PubChem CID51066502
IUPAC Name2-hydroxy-5-[2-(4-phenylbutan-2-ylamino)acetyl]benzamide;hydrochloride
Molecular FormulaC19H23ClN2O3
Molecular Weight362.8
Topological Polar Surface Area92.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count25
Formal Charge0
Complexity421
SMILES
CC(CCC1=CC=CC=C1)NCC(=O)C2=CC(=C(C=C2)O)C(=O)N.Cl
InChI
InChI=1S/C19H22N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,21-22H,7-8,12H2,1H3,(H2,20,24);1H
InChIKey
DJHFVUYXWAEVRA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Labetalone hydrochloride
CAS: 96441-14-4
CID: 51066502
Formula: C19H23ClN2O3
MW: 362.8
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight362.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass362.1397203
Monoisotopic Mass362.1397203
Topological Polar Surface Area92.4 Ų
Heavy Atom Count25
Formal Charge0
Complexity421
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes