Nifursol-15N2-d2

CAT: 1596-AR-N08686-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-N08686-01Size:10 Units

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CAS Number

1246833-64-6

Molecular Formula

C6H4BrNO

Molecular Weight

369.21

API Name

Nifursol

Chemical Information

Nifursol-15N2,d2

CAS Number	1246833-64-6
PubChem CID	71750947
IUPAC Name	N-[(E)-(3,4-dideuterio-5-nitrofuran-2-yl)methylideneamino]-2-hydroxy-3,5-dinitro(15N2)benzamide
Molecular Formula	C12H7N5O9
Molecular Weight	369.21
XLogP	2.2
Topological Polar Surface Area	212
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Heavy Atom Count	26
Formal Charge	0
Complexity	610

SMILES

[2H]C1=C(OC(=C1[2H])[N+](=O)[O-])/C=[15N]/[15NH]C(=O)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O

InChI

InChI=1S/C12H7N5O9/c18-11-8(3-6(15(20)21)4-9(11)16(22)23)12(19)14-13-5-7-1-2-10(26-7)17(24)25/h1-5,18H,(H,14,19)/b13-5+/i1D,2D,13+1,14+1

InChIKey

XXUXXCZCUGIGPP-QGMBFAGFSA-N

Chemical Structure

2D Structure

CAS: 1246833-64-6

CID: 71750947

Formula: C12H7N5O9

MW: 369.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	369.21
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	369.03100010
Monoisotopic Mass	369.03100010
Topological Polar Surface Area	212 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	610
Isotope Atom Count	4
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-F02178-01	Furagin-d2-15N2
AR-N08682-01	Nifursol
AR-H07720-01	Hydroflumethiazide-15N2-13C-d2
AR-H01170-01	Hydrochlorothiazide-15N2-13C-d2
AR-L08114-01	Lamivudine-13C, D2,15N2
AR-B06267-01	Trihydroxybenzyl Hydrazine-15N2-d2 Oxalate
AR-D06838-01	3-Hydroxy Detomidine-15N2, d2 Hydrochloride
AR-N08198-01	N4-Nitroso Hydrochlorothiazide-13C-15N2-d2
AR-D01526-01	3-Hydroxy Detomidine-15N2, d2 Hydrochloride
AR-N08683-01	Nifursol Impurity 1

Catalog	Name
FN74854-01	Nifursol-15N2, d2
TRC-N458702-1MG	Nifursol-15N2,D2
TRC-L469367-10MG	Lodoxamide-15N2,d2
TRC-E588827-50MG	Epitizide-15N2, d2
CS-O-60904	Lamivudine-15N2-d2
453865-01	Lodoxamide-15N2, d2
HY-B0252S3-01	Hydrochlorothiazide-15N2,13C, d2
TRC-H714563-10MG	Hydrochlorothiazide-13C,15N2,d2
sc-475593	Varenicline-d2,15N2 Dihydrochloride
FN26216-01	Nifursol