Ketotifen Impurity 16

CAT: 1299-RM-K202016-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-K202016-01Size:10 mg

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

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CAS Number

4506-57-4

Synonyms

4- (1-methylpiperidin-4-yl) -4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ol

Molecular Formula

C19H21NOS

Molecular Weight

311.44

Target Alternative Name

Ketotifen

Product Name Synonym

4- (1-methylpiperidin-4-yl) -4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ol

Chemical Information

4-(1-Methyl-4-piperidinyl)-4H-benzo[4,5]cyclohepta[1,2-b]thiophene-4-ol

CAS Number	4506-57-4
PubChem CID	169443912
IUPAC Name	2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ol
Molecular Formula	C19H21NOS
Molecular Weight	311.4
XLogP	3.5
Topological Polar Surface Area	51.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	22
Formal Charge	0
Complexity	431

SMILES

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

InChI

InChI=1S/C19H21NOS/c1-20-11-8-15(9-12-20)19(21)16-5-3-2-4-14(16)6-7-18-17(19)10-13-22-18/h2-7,10,13,15,21H,8-9,11-12H2,1H3

InChIKey

YPJRKYDKERHEOS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4506-57-4

CID: 169443912

Formula: C19H21NOS

MW: 311.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	311.4
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	311.13438547
Monoisotopic Mass	311.13438547
Topological Polar Surface Area	51.7 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	431
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