Etifoxine-13C, d3

CAT: 0804-HY-16579AS3Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0804-HY-16579AS3Size:1 Each

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CAS Number

2738376-67-3

Product Name Alternative

HOE 36-801-13C, d3

Chemical Information

Etifoxine-13C-d3

CAS Number	2738376-67-3
PubChem CID	162641792
IUPAC Name	6-chloro-N-ethyl-4-phenyl-4-(trideuterio(113C)methyl)-1H-3,1-benzoxazin-2-imine
Molecular Formula	C17H17ClN2O
Molecular Weight	304.79
XLogP	4.1
Topological Polar Surface Area	33.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	21
Formal Charge	0
Complexity	394

SMILES

[2H][13C]([2H])([2H])C1(C2=C(C=CC(=C2)Cl)NC(=NCC)O1)C3=CC=CC=C3

InChI

InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)/i2+1D3

InChIKey

IBYCYJFUEJQSMK-JVXUGDAPSA-N

Chemical Structure

2D Structure

CAS: 2738376-67-3

CID: 162641792

Formula: C17H17ClN2O

MW: 304.79

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	304.79
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	304.1251259
Monoisotopic Mass	304.1251259
Topological Polar Surface Area	33.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	394
Isotope Atom Count	4
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes