Mirogabalin Impurity 101

CAT: 1299-RM-M581101-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M581101-02Size:25 mg

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CAS Number

1644251-48-8

Synonyms

Ethyl (E) -2- ((1R,5S) -3-ethylbicyclo[3.2.0]hept-3-en-6-ylidene) acetate

Molecular Formula

C13H18O2

Molecular Weight

206.29

Target Alternative Name

Mirogabalin

Product Name Synonym

Ethyl (E) -2- ((1R,5S) -3-ethylbicyclo[3.2.0]hept-3-en-6-ylidene) acetate

Chemical Information

Mirogabalin Impurity 101

CAS Number	1644251-48-8
PubChem CID	118066425
IUPAC Name	ethyl (2E)-2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
Molecular Formula	C13H18O2
Molecular Weight	206.28
XLogP	2.1
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	15
Formal Charge	0
Complexity	325

SMILES

CCC1=C[C@@H]\2[C@H](C1)C/C2=C\C(=O)OCC

InChI

InChI=1S/C13H18O2/c1-3-9-5-10-7-11(12(10)6-9)8-13(14)15-4-2/h6,8,10,12H,3-5,7H2,1-2H3/b11-8+/t10-,12-/m1/s1

InChIKey

YSFSOPVXSMKELW-ZDMKUBQJSA-N

Chemical Structure

2D Structure

CAS: 1644251-48-8

CID: 118066425

Formula: C13H18O2

MW: 206.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	206.28
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	206.130679813
Monoisotopic Mass	206.130679813
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	325
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes