Ibuprofen-d3

CAT: 1596-AR-I01042-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I01042-02Size:25 Units

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CAS Number

121662-14-4

Synonyms

3,3,3-trideuterio-2-[4- (2-methylpropyl) phenyl]propanoicacid;2- (4-Isobutylphenyl) propionic Acid-d3; rac Ibuprofen-d3

Molecular Formula

C13H15D3O2

Molecular Weight

209.3

API Name

Ibuprofen

Chemical Information

rac Ibuprofen-d3

CAS Number	121662-14-4
PubChem CID	12225947
IUPAC Name	3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid
Molecular Formula	C13H18O2
Molecular Weight	209.30
XLogP	3.5
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	15
Formal Charge	0
Complexity	203

SMILES

[2H]C([2H])([2H])C(C1=CC=C(C=C1)CC(C)C)C(=O)O

InChI

InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i3D3

InChIKey

HEFNNWSXXWATRW-HPRDVNIFSA-N

Chemical Structure

2D Structure

CAS: 121662-14-4

CID: 12225947

Formula: C13H18O2

MW: 209.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	209.30
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	209.149510051
Monoisotopic Mass	209.149510051
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	203
Isotope Atom Count	3
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

Catalog	Name
AR-I01048-01	Ibuprofen-13C-d3
AR-I03148-01	M-Isobutyl Ibuprofen-13C-d3
AR-I01110-01	Ibuprofen Carboxylic Acid-d3 (Mixture of Diastereomers)
AR-I02087-01	Ibuprofen
AR-I01096-01	Propyl Ibuprofen
AR-I01044-01	Ibuprofen lysinate
AR-I02086-01	Ibuprofen-13C6
AR-I04337-01	Ibuprofen arginine
AR-I01047-01	R-Ibuprofen
AR-I01095-01	Isopropyl Ibuprofen