Isamoltane hemifumarate

CAT: 0024-sc-203608Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-203608Size:10 mg

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CAS Number

55050-95-8

Chemical Information

Isamoltan

1-(propan-2-ylamino)-3-[2-(1-pyrrolyl)phenoxy]-2-propanol is a member of pyrroles.

CAS Number	55050-95-8
PubChem CID	127404
IUPAC Name	1-(propan-2-ylamino)-3-(2-pyrrol-1-ylphenoxy)propan-2-ol
Molecular Formula	C16H22N2O2
Molecular Weight	274.36
XLogP	2.1
Topological Polar Surface Area	46.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	20
Formal Charge	0
Complexity	267

SMILES

CC(C)NCC(COC1=CC=CC=C1N2C=CC=C2)O

InChI

InChI=1S/C16H22N2O2/c1-13(2)17-11-14(19)12-20-16-8-4-3-7-15(16)18-9-5-6-10-18/h3-10,13-14,17,19H,11-12H2,1-2H3

InChIKey

XVTVPGKWYHWYAD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 55050-95-8

CID: 127404

Formula: C16H22N2O2

MW: 274.36

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	274.36
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	274.168127949
Monoisotopic Mass	274.168127949
Topological Polar Surface Area	46.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	267
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-479906	Aliskiren Hemifumarate
sc-203531	(±) -Bisoprolol hemifumarate
sc-471422	(+/-) Cyanopindolol hemifumarate
sc-203906	Cyanopindolol hemifumarate
sc-203680A	Rilmenidine hemifumarate
sc-203531B	(±) -Bisoprolol hemifumarate
sc-203531A	(±) -Bisoprolol hemifumarate
sc-203680	Rilmenidine hemifumarate
sc-203906A	Cyanopindolol hemifumarate
sc-361406A	Xamoterol hemifumarate

Catalog	Name
B6537-10	Isamoltane hemifumarate
HY-19578B	Isamoltane (hemifumarate)
452484-01	Isamoltane Hemifumarate discontinued
GTR19211710-01	Isamoltane
B2215-5.1	Aliskiren Hemifumarate
C3965-50	Rilmenidine (hemifumarate)
C8694-10	PLX5622 hemifumarate
B6519-25	Xamoterol hemifumarate
B6538-50	Cyanopindolol hemifumarate
SJA14380-01	Tabimorelin hemifumarate