Mirogabalin Impurity 91

CAT: 1299-RM-M581091-01Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:1299-RM-M581091-01Size:10 mg

Selected

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

Quick Request Actions

CAS Number

2452135-10-1

Synonyms

Methyl 2- ((1R,5S,6S) -6- (aminomethyl) -3-ethylbicyclo[3.2.0]hept-3-en-6-yl) acetate

Molecular Formula

C13H21NO2

Molecular Weight

223.32

Target Alternative Name

Mirogabalin

Product Name Synonym

Methyl 2- ((1R,5S,6S) -6- (aminomethyl) -3-ethylbicyclo[3.2.0]hept-3-en-6-yl) acetate

Chemical Information

Methyl 2-((1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetate

CAS Number	2452135-10-1
PubChem CID	168437593
IUPAC Name	methyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
Molecular Formula	C13H21NO2
Molecular Weight	223.31
XLogP	0.9
Topological Polar Surface Area	52.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	16
Formal Charge	0
Complexity	324

SMILES

CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)OC)CN

InChI

InChI=1S/C13H21NO2/c1-3-9-4-10-6-13(8-14,11(10)5-9)7-12(15)16-2/h5,10-11H,3-4,6-8,14H2,1-2H3/t10-,11-,13-/m1/s1

InChIKey

CHQNALVKWWFDDH-NQBHXWOUSA-N

Chemical Structure

2D Structure

CAS: 2452135-10-1

CID: 168437593

Formula: C13H21NO2

MW: 223.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	223.31
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	223.157228913
Monoisotopic Mass	223.157228913
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	324
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes