PTIO

CAT: 0127-OR1014851-02Size: 250 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-OR1014851-02Size:250 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

18390-00-6

MDL Number

MFCD00059929

Purity

98%

Smiles

CC1(C([N+](=C(N1[O])C2=CC=CC=C2)[O-])(C)C)C

Chemical Information

2-Phenyl-4,4,5,5-tetramethylimidazoline-1-oxyl 3-oxide

partial structure given in first source; endothelium-derived relaxing factor antagonist

CAS Number	18390-00-6
PubChem CID	2733513
Molecular Formula	C13H17N2O2
Molecular Weight	233.29
XLogP	1.2
Topological Polar Surface Area	33
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	17
Formal Charge	0
Complexity	316

SMILES

CC1(C([N+](=C(N1[O])C2=CC=CC=C2)[O-])(C)C)C

InChI

InChI=1S/C13H17N2O2/c1-12(2)13(3,4)15(17)11(14(12)16)10-8-6-5-7-9-10/h5-9H,1-4H3

InChIKey

DYUUGILMVYJEHY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 18390-00-6

CID: 2733513

Formula: C13H17N2O2

MW: 233.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	233.29
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	233.129002789
Monoisotopic Mass	233.129002789
Topological Polar Surface Area	33 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	316
Isotope Atom Count	0
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