Isoetharine Hydrochloride

CAT: 0572-TRC-I815700-250MGSize: 250 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-I815700-250MGSize:250 mg

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CAS Number

50-96-4

Synonyms

1,2-Benzenediol, 4-[1-hydroxy-2-[(1-methylethyl)amino]butyl]-, hydrochloride (1:1); 1,2-Benzenediol, 4-[1-hydroxy-2-[(1-methylethyl)amino]butyl]-, hydrochloride (9CI); Benzyl alcohol, 3,4-dihydroxy-α-[1-(isopropylamino)propyl]-, hydrochloride (7CI,8CI); P

Hazard Statement

No Data Available

Smiles

Cl.CCC(NC(C)C)C(O)c1ccc(O)c(O)c1

Molecular Formula

C13 H21 N O3 . H Cl

Molecular Weight

275.772

InChI

InChI=1S/C13H21NO3.ClH/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;/h5-8,10,13-17H,4H2,1-3H3;1H

Additionnal Information

IUPAC name: 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;hydrochloride

Shipping Conditions

Room Temperature

Chemical Information

Isoetharine Hydrochloride

See also: Isoetharine (has active moiety) ... View More ...

CAS Number	50-96-4
PubChem CID	71465
IUPAC Name	4-[(1S,2R)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;hydrochloride
Molecular Formula	C13H22ClNO3
Molecular Weight	275.77
Topological Polar Surface Area	72.7
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	18
Formal Charge	0
Complexity	223

SMILES

CC[C@H]([C@H](C1=CC(=C(C=C1)O)O)O)NC(C)C.Cl

InChI

InChI=1S/C13H21NO3.ClH/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;/h5-8,10,13-17H,4H2,1-3H3;1H/t10-,13+;/m1./s1

InChIKey

MUFDLGGSOCHQOC-HTKOBJQYSA-N

Chemical Structure

2D Structure

CAS: 50-96-4

CID: 71465

Formula: C13H22ClNO3

MW: 275.77

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	275.77
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	275.1288213
Monoisotopic Mass	275.1288213
Topological Polar Surface Area	72.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	223
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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Isoetharine Hydrochloride

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