Tapentadol

CAT: 1596-AR-T03466-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-T03466-06Size:250 Units

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CAS Number

175591-23-8

Synonyms

3- ((2R,3R) -1- (Dimethylamino) -2-methylpentan-3-yl) phenol

Molecular Formula

C14H23NO

Molecular Weight

221.3

API Name

Tapentadol

Chemical Information

Tapentadol

Tapentadol is an alkylbenzene.

CAS Number	175591-23-8
PubChem CID	9838022
IUPAC Name	3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
Molecular Formula	C14H23NO
Molecular Weight	221.34
XLogP	3.5
Topological Polar Surface Area	23.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	16
Formal Charge	0
Complexity	193

SMILES

CC[C@@H](C1=CC(=CC=C1)O)[C@@H](C)CN(C)C

InChI

InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1

InChIKey

KWTWDQCKEHXFFR-SMDDNHRTSA-N

Chemical Structure

2D Structure

CAS: 175591-23-8

CID: 9838022

Formula: C14H23NO

MW: 221.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	221.34
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	221.177964357
Monoisotopic Mass	221.177964357
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	193
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
CS-O-02454	Tapentadol
M12654	Tapentadol hydrochloride
CS-P-00185	Tapentadol-d6
CS-O-47470	Tapentadol D5
TMIH-0551-01	Tapentadol-d5
RM-T327104-01	Tapentadol Impurity 4; Tapentadol EP Impurity C
RM-T327105-01	Tapentadol Impurity 5; Tapentadol EP Impurity D
CS-O-56625	Tapentadol EP Impurity A
CS-EG-00767	Tapentadol hydrochloride (Y0002120)
CS-T-16467	N-Desmethyl Tapentadol