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Bamethan Hemisulfate Salt

CAT: 0572-TRC-B117900-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B117900-100MGSize:100 mg
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CAS Number
5716-20-1
Synonyms
Benzenemethanol, α-[(butylamino)methyl]-4-hydroxy-, sulfate (2:1) (salt) (9CI); Benzyl alcohol, α-[(butylamino)methyl]-p-hydroxy-, sulfate (2:1) (salt) (8CI); (±)-1-(4-Hydroxyphenyl)-1-hydroxy-2-butylaminoethane sulfate; 1-(4-Hydroxyphenyl)-2-butylaminoethanol-sulfate; 2-n-Butylamino-1-(p-hydroxyphenyl)ethanol sulfate; Bametan sulfate; Bamethan sulfate; Bascurat; Bupatol; Butedrin; Butibatol; Butylnorsympatol; Cyclate; Eclern; Garmian; Periphetol; Rotesar; Vasculat; Vasculit; Vaskulat; α-[(Butylamino)methyl]-p-hydroxybenzyl alcohol sulfate (2:1); Benzenemethanol, α-[(butylamino)methyl]-4-hydroxy-, sulfate (2:1); Bamethan Sulfate
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CCCCNCC(O)c1ccc(O)cc1.CCCCNCC(O)c2ccc(O)cc2.OS(=O)(=O)O
Molecular Formula
2 C12 H19 N O2 . H2 O4 S
Molecular Weight
516.648
InChI
InChI=1S/2C12H19NO2.H2O4S/c2*1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10;1-5(2,3)4/h2*4-7,12-15H,2-3,8-9H2,1H3;(H2,1,2,3,4)
Additionnal Information
IUPAC name: 4-[2-(butylamino)-1-hydroxyethyl]phenol;sulfuric acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Bamethan Sulfate

See also: Bamethan (has active moiety).

CAS Number5716-20-1
PubChem CID9871212
IUPAC Namebis(4-[2-(butylamino)-1-hydroxyethyl]phenol);sulfuric acid
Molecular FormulaC24H40N2O8S
Molecular Weight516.6
Topological Polar Surface Area188
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count35
Formal Charge0
Complexity237
SMILES
CCCCNCC(C1=CC=C(C=C1)O)O.CCCCNCC(C1=CC=C(C=C1)O)O.OS(=O)(=O)O
InChI
InChI=1S/2C12H19NO2.H2O4S/c2*1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10;1-5(2,3)4/h2*4-7,12-15H,2-3,8-9H2,1H3;(H2,1,2,3,4)
InChIKey
PARMADWNFXEEFC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bamethan Sulfate
CAS: 5716-20-1
CID: 9871212
Formula: C24H40N2O8S
MW: 516.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.6
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass516.25053741
Monoisotopic Mass516.25053741
Topological Polar Surface Area188 Ų
Heavy Atom Count35
Formal Charge0
Complexity237
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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