Fingolimod Impurity 12 HCl

CAT: 1596-AR-F01471-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-F01471-01Size:10 Units

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CAS Number

168560-42-7

Synonyms

2-amino-4- (4-octylphenyl) butan-1-ol hydrochloride

Molecular Formula

C18H31NO. HCl

Molecular Weight

277.45 36.46

API Name

Fingolimod

Chemical Information

beta-Amino-4-octylbenzenebutanol Hydrochloride

CAS Number	168560-42-7
PubChem CID	10064205
IUPAC Name	2-amino-4-(4-octylphenyl)butan-1-ol;hydrochloride
Molecular Formula	C18H32ClNO
Molecular Weight	313.9
Topological Polar Surface Area	46.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	11
Heavy Atom Count	21
Formal Charge	0
Complexity	211

SMILES

CCCCCCCCC1=CC=C(C=C1)CCC(CO)N.Cl

InChI

InChI=1S/C18H31NO.ClH/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(19)15-20;/h9-12,18,20H,2-8,13-15,19H2,1H3;1H

InChIKey

HGZRXPTWWBQXPA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 168560-42-7

CID: 10064205

Formula: C18H32ClNO

MW: 313.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	313.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	11
Exact Mass	313.2172423
Monoisotopic Mass	313.2172423
Topological Polar Surface Area	46.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	211
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	2
Compound Is Canonicalized	Yes

Catalog	Name
AR-F01454-01	Fingolimod Impurity A HCl
AR-F09409-01	Fingolimod Impurity 12
AR-F09379-01	Fingolimod EP Impurity B HCl
AR-F10101-01	Fingolimod EP Impurity G HCl (Mono-O-Acetyl Fingolimod HCl)
AR-F10102-01	Fingolimod EP Impurity E HCl
AR-F02277-01	Fingolimod HCl
AR-F11182-01	Fingolimod EP Impurity F HCl Salt
AR-F09554-01	Fingolimod Impurity
AR-F01450-01	Fingolimod Phosphate-d4 HCl
AR-I02041-01	Ivabradine Impurity 12 HCl