Isosorbide-13C6 Dinitrate

CAT: 1596-AR-I04128-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I04128-02Size:25 Units

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CAS Number

1246815-45-1

Synonyms

(3R,3aS,6S,6aS) -hexahydrofuro[3,2-b]furan-3,6-diyl-2,3,3a,5,6,6a-13C6 dinitrate

Molecular Formula

13C6 H8N2O8

Molecular Weight

242.09

API Name

Isosorbide

Chemical Information

Isosorbide-13C6 Dinitrate

See also: Loratadine (annotation moved to); Isosorbide Dinitrate (annotation moved to).

CAS Number	1246815-45-1
PubChem CID	49849746
IUPAC Name	[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydro(2,3,4,5-13C4)furano[3,2-b](2,3,4,5-13C4)furan-6-yl] nitrate
Molecular Formula	C6H8N2O8
Molecular Weight	242.09
XLogP	1.3
Topological Polar Surface Area	129
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	268

SMILES

[13CH2]1[13C@H]([13C@@H]2[13C@H](O1)[13C@H]([13CH2]O2)O[N+](=O)[O-])O[N+](=O)[O-]

InChI

InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1

InChIKey

MOYKHGMNXAOIAT-GVZKVBLJSA-N

Chemical Structure

2D Structure

CAS: 1246815-45-1

CID: 49849746

Formula: C6H8N2O8

MW: 242.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	242.09
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	242.04819423
Monoisotopic Mass	242.04819423
Topological Polar Surface Area	129 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	268
Isotope Atom Count	6
Defined Atom Stereocenter Count	4
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
AR-I01904-01	Isosorbide Dinitrate
AR-I01906-01	Isosorbide Dinitrate EP Impurity B (Isosorbide2-Mononitrate)
AR-I01902-01	Isosorbide-13C6 5-Mononitrate
AR-I04155-01	Isosorbide Dinitrate EP Impurity C (Isosorbide 5-Mononitrate) (Diluted with lactose)
AR-I04145-01	Isosorbide Dinitrite
AR-I04132-01	Isosorbide-5-Mononitrate-13C6-2-Beta-D-Glucuronide
AR-I01907-01	Isosorbide
AR-M01071-01	Isomannide Dinitrate
AR-I02941-01	Dimethyl isosorbide
AR-I01908-01	Isosorbide-d4

Catalog	Name
HY-B1409S	Isosorbide dinitrate-13C6
015192	Isosorbide-13C6 Dinitrate
B8664-100	Isosorbide Dinitrate
MI09907-01	Isosorbide dinitrate - 60% lactose and 40% Isosorbide dinitrate
A17565-50	Isosorbide dinitrate 50mg
HY-B1409R-01	Isosorbide dinitrate (Standard)
A17565-500	Isosorbide dinitrate 500mg
A17565-5	Isosorbide dinitrate 5mg
A17565-25	Isosorbide dinitrate 25mg