Benoxaprofen-13C,d3

CAT: 0572-TRC-B165302-25MGSize: 25 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-B165302-25MGSize:25 mg

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CAS Number

1329840-53-0

Synonyms

2-(4-Chlorophenyl)-alpha-(methyl-13C,d3)-5-benzoxazoleacetic Acid; (RS)-Benoxaprofen-13C,d3; (+/-)-Benoxaprofen-13C,d3; 2-[2-(4-Chlorophenyl)benzoxazol-5-yl]propanoic Acid-13C,d3; Compound 90459-13C,d3; Coxigon-13C,d3; LRCL 3794-13C,d3; Lilly 90459-13C,d3; NSC 299582-13C,d3; Opren-13C,d3; Oraflex-13C,d3; Uniprofen-13C,d3; dl-Benoxaprofen-13C,d3;

Hazard Statement

Toxic if swallowed; UN number: UN2811; Packing Group: III

Smiles

[2H][13C]([2H])([2H])C(C(=O)O)c1ccc2oc(nc2c1)c3ccc(Cl)cc3

Molecular Formula

C1513CH9D3ClNO3

Molecular Weight

305.74

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

Benoxaprofen-13C,d3

CAS Number	1329840-53-0
PubChem CID	71313659
IUPAC Name	2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-3,3,3-trideuterio(313C)propanoic acid
Molecular Formula	C16H12ClNO3
Molecular Weight	305.73
XLogP	4.1
Topological Polar Surface Area	63.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	21
Formal Charge	0
Complexity	384

SMILES

[2H][13C]([2H])([2H])C(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Cl)C(=O)O

InChI

InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/i1+1D3

InChIKey

MITFXPHMIHQXPI-KQORAOOSSA-N

Chemical Structure

2D Structure

CAS: 1329840-53-0

CID: 71313659

Formula: C16H12ClNO3

MW: 305.73

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	305.73
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	305.0727560
Monoisotopic Mass	305.0727560
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	384
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

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