Siponimod Impurity 14

CAT: 1299-RM-S091614-01Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:1299-RM-S091614-01Size:10 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

36476-86-5

Synonyms

1-benzhydrylazetidine-3-carbonitrile

Molecular Formula

C17H16N2

Molecular Weight

248.33

Target Alternative Name

Siponimod

Chemical Information

1-(Diphenylmethyl)azetidine-3-carbonitrile

CAS Number	36476-86-5
PubChem CID	2779290
IUPAC Name	1-benzhydrylazetidine-3-carbonitrile
Molecular Formula	C17H16N2
Molecular Weight	248.32
XLogP	3
Topological Polar Surface Area	27
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	19
Formal Charge	0
Complexity	306

SMILES

C1C(CN1C(C2=CC=CC=C2)C3=CC=CC=C3)C#N

InChI

InChI=1S/C17H16N2/c18-11-14-12-19(13-14)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,17H,12-13H2

InChIKey

IXMOEAHDRKNAAG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 36476-86-5

CID: 2779290

Formula: C17H16N2

MW: 248.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	248.32
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	248.131348519
Monoisotopic Mass	248.131348519
Topological Polar Surface Area	27 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	306
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes