Ketotifen EP Impurity C

CAT: 1299-RM-K202003-01Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:1299-RM-K202003-01Size:10 mg

Selected

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

Quick Request Actions

CAS Number

126939-27-3

Synonyms

4-hydroxy-4- (1-methylpiperidin-4-yl) -4H-benzo[4,5]cyclohepta[1,2-b]thiophen-10 (9H) -one

Molecular Formula

C19H21NO2S

Molecular Weight

327.44

Target Alternative Name

Ketotifen

Product Name Synonym

4-hydroxy-4- (1-methylpiperidin-4-yl) -4H-benzo[4,5]cyclohepta[1,2-b]thiophen-10 (9H) -one

Chemical Information

4-Hydroxy Ketotifen

CAS Number	126939-27-3
PubChem CID	12274855
IUPAC Name	2-hydroxy-2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
Molecular Formula	C19H21NO2S
Molecular Weight	327.4
XLogP	2.8
Topological Polar Surface Area	68.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	23
Formal Charge	0
Complexity	462

SMILES

CN1CCC(CC1)C2(C3=C(C(=O)CC4=CC=CC=C42)SC=C3)O

InChI

InChI=1S/C19H21NO2S/c1-20-9-6-14(7-10-20)19(22)15-5-3-2-4-13(15)12-17(21)18-16(19)8-11-23-18/h2-5,8,11,14,22H,6-7,9-10,12H2,1H3

InChIKey

LZPRFURMCOCGDP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 126939-27-3

CID: 12274855

Formula: C19H21NO2S

MW: 327.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	327.4
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	327.12930009
Monoisotopic Mass	327.12930009
Topological Polar Surface Area	68.8 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	462
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