Isosorbide Dinitrate EP Impurity B (Isosorbide2-Mononitrate)

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CAS Number

16106-20-0

Synonyms

(3S,3aS,6R,6aR) -6-hydroxyhexahydrofuro[3,2-b]furan-3-ylnitrate;1,4:3,6-Dianhydro-D-glucitol 2-Nitrate; 6-Nitrooxyhexahydro-furo[3,2-b]furan-3-ol; 1,4:3,6-Dianhydro-D-glucitol 2-mononitrate; Isosorbide 2-Mononitrate; Isosorbide 2-Nitrate

Molecular Formula

C6H9NO6

Molecular Weight

191.14

API Name

Isosorbide

Chemical Information

Isosorbide 2-mononitrate

for prevention & therapy of angina pectoris

CAS Number	16106-20-0
PubChem CID	62989
IUPAC Name	[(3R,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
Molecular Formula	C6H9NO6
Molecular Weight	191.14
XLogP	-0.4
Topological Polar Surface Area	93.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	216

SMILES

C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O

InChI

InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5-,6-/m1/s1

InChIKey

YWXYYJSYQOXTPL-JGWLITMVSA-N

Chemical Structure

2D Structure

CAS: 16106-20-0

CID: 62989

Formula: C6H9NO6

MW: 191.14

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	191.14
XLogP3	-0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	191.04298701
Monoisotopic Mass	191.04298701
Topological Polar Surface Area	93.7 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	216
Isotope Atom Count	0
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

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RM-I191923-01	Isosorbide Dinitrate Impurity 23
B8664-100	Isosorbide Dinitrate
HY-B0642-01	Isosorbide mononitrate

Isosorbide Dinitrate EP Impurity B (Isosorbide2-Mononitrate)

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