Amorolfine N-Oxide

CAT: 1596-AR-A02049-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A02049-01Size:10 Units

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CAS Number

78613-39-5

Synonyms

(2S,6R) -2,6-dimethyl-4- (2-methyl-3- (4- (tert-pentyl) phenyl) propyl) morpholine 4-oxide

Molecular Formula

C21H35NO2

Molecular Weight

333.52

API Name

Amorolfine

Chemical Information

Amorolfine EP Impurity A

CAS Number	78613-39-5
PubChem CID	101629816
IUPAC Name	(2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-4-oxidomorpholin-4-ium
Molecular Formula	C21H35NO2
Molecular Weight	333.5
XLogP	5.2
Topological Polar Surface Area	27.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	24
Formal Charge	0
Complexity	377

SMILES

CCC(C)(C)C1=CC=C(C=C1)CC(C)C[N+]2(C[C@H](O[C@H](C2)C)C)[O-]

InChI

InChI=1S/C21H35NO2/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22(23)14-17(3)24-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+,22?

InChIKey

DVFNIYYARRYOCZ-CXOKAFIMSA-N

Chemical Structure

2D Structure

CAS: 78613-39-5

CID: 101629816

Formula: C21H35NO2

MW: 333.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	333.5
XLogP3	5.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	333.266779359
Monoisotopic Mass	333.266779359
Topological Polar Surface Area	27.3 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	377
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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
AR-A02047-01	Amorolfine HCl
AR-A06426-01	Amorolfine Impurity 17
AR-A06420-01	Amorolfine Impurity 12
AR-A06419-01	Amorolfine Impurity 11
AR-R11840-01	Ribociclib N-Oxide (Piperazine N-Oxide)
AR-R11714-01	Rupatadine N-Oxide (Piperidine N-Oxide)
AR-B01299-01	Benzhexol N-Oxide (Trihexyphenidyl N-Oxide)
AR-N01554-01	Nilotinib N-Oxide (Pyrimidine N-Oxide)
AR-N01553-01	Nilotinib N-Oxide (Imidazole N-Oxide)
AR-N01536-01	Nilotinib N-Oxide (Pyridine N-Oxide)