Probenecid-d14

CAT: 0926-PXB65787-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-PXB65787-02Size:10 mg

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CAS Number

1189657-87-1

Smiles

CCCN (CCC) S (=O) (=O) C1=CC=C (C=C1) C (=O) O

Molecular Formula

C13H5D14NO4S

Molecular Weight

299.45 g/mol

Controlled

Chemical Information

Probenecid-d14

CAS Number	1189657-87-1
PubChem CID	46782784
IUPAC Name	4-[bis(1,1,2,2,3,3,3-heptadeuteriopropyl)sulfamoyl]benzoic acid
Molecular Formula	C13H19NO4S
Molecular Weight	299.45
XLogP	3.2
Topological Polar Surface Area	83.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	19
Formal Charge	0
Complexity	374

SMILES

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

InChI

InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)/i1D3,2D3,3D2,4D2,9D2,10D2

InChIKey

DBABZHXKTCFAPX-YTSTUSJFSA-N

Chemical Structure

2D Structure

CAS: 1189657-87-1

CID: 46782784

Formula: C13H19NO4S

MW: 299.45

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	299.45
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	299.19135370
Monoisotopic Mass	299.19135370
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	374
Isotope Atom Count	14
Defined Atom Stereocenter Count	0
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
FD27163-01	Probenecid
PXB96223-01	Alpidem-d14
LBC14053-01	Diisopromine-d14
VEA15579-01	Bisphenol A d14
BP166195	Probenecid - Bio-X TM
NCA91216-01	Pentacene-d14 (major)
BAA71851-01	P-Terphenyl-d14
MP16838-01	Probenecid acyl b-D-glucuronide
WZB81699-01	Rac Tolterodine-d14 hydrochloride
AAA84324-01	Di-p-tolyl-phosphate-d14

Catalog	Name
MBS6065139-01	Probenecid-d14
B2014-S	Probenecid