Isosorbide Impurity 18

CAT: 1596-AR-I04140-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I04140-02Size:25 Units

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CAS Number

175220-76-5

Molecular Formula

C6H9NO5

Molecular Weight

175.14

API Name

Isosorbide

Chemical Information

Isosorbide Dinitrate Impurity 20

CAS Number	175220-76-5
PubChem CID	22858576
IUPAC Name	[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrite
Molecular Formula	C6H9NO5
Molecular Weight	175.14
XLogP	-0.9
Topological Polar Surface Area	77.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	187

SMILES

C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)ON=O)O

InChI

InChI=1S/C6H9NO5/c8-3-1-10-6-4(12-7-9)2-11-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1

InChIKey

YIDASVHWZDJRTC-SLPGGIOYSA-N

Chemical Structure

2D Structure

CAS: 175220-76-5

CID: 22858576

Formula: C6H9NO5

MW: 175.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	175.14
XLogP3	-0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	175.04807239
Monoisotopic Mass	175.04807239
Topological Polar Surface Area	77.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	187
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