Ibuprofen-13C,d3

CAT: 0572-TRC-I140004-5MGSize: 5 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-I140004-5MGSize:5 mg

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CAS Number

1261394-40-4

Synonyms

α-Methyl-13C,d3-4-(isobutyl)phenylacetic Acid, [13C,2H3]-Ibuprofen

Hazard Statement

Harmful if swallowed

Purity

>95% (HPLC)

Smiles

CC(C)CC1=CC=C(C([13C]([2H])([2H])[2H])C(O)=O)C=C1

Molecular Formula

C1213CH15D3O2

Molecular Weight

210.29

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

Ibuprofen-13C,d3

CAS Number	1261394-40-4
PubChem CID	49849734
IUPAC Name	3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl](313C)propanoic acid
Molecular Formula	C13H18O2
Molecular Weight	210.29
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][13C]([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)/i3+1D3

InChIKey

HEFNNWSXXWATRW-LBDFIVMYSA-N

Chemical Structure

2D Structure

CAS: 1261394-40-4

CID: 49849734

Formula: C13H18O2

MW: 210.29

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	210.29
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	210.152864886
Monoisotopic Mass	210.152864886
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	203
Isotope Atom Count	4
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

Related Products

Catalog	Name
TRC-I140047-1MG	Ibuprofen-d3 Alcohol
TRC-H943202-50MG	Hydroxy Ibuprofen-d3
TRC-I140002-10MG	rac Ibuprofen-d3
TRC-I140007-2.5MG	(R)-(-)-Ibuprofen-d3
TRC-I140012-25MG	(S)-(+)-Ibuprofen-d3
TRC-I140047-50MG	Ibuprofen-d3 Alcohol
TRC-I140012-2.5MG	(S)-(+)-Ibuprofen-d3
TRC-I140002-5MG	rac Ibuprofen-d3
TRC-I140002-1MG	rac Ibuprofen-d3
TRC-I140007-25MG	(R)-(-)-Ibuprofen-d3

Alternative Products

Catalog	Name
452168-01	Ibuprofen-13C, d3
AR-I01048-01	Ibuprofen-13C-d3
AR-I03148-01	M-Isobutyl Ibuprofen-13C-d3
AR-I01042-01	Ibuprofen-d3
EDC64344-01	(S) - (+) -Ibuprofen-d3
RM-I210651-01	(S) -Ibuprofen-D3
sc-490757	Hydroxy Ibuprofen-d3
sc-491161	Ibuprofen-d3 Alcohol
AR-I03027-01	(R) -Ibuprofen-d3
HY-78131CS-01	Ibuprofen-d3 (sodium)

Ibuprofen-13C,d3

Chemical Information

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