Methylphenidate Impurity 1

CAT: 1596-AR-M01646-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M01646-01Size:10 Units

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CAS Number

403502-85-2

Synonyms

(6R,7S) -7-phenyl-1-azabicyclo[4.2.0]octan-8-one; trans-7-Phenyl-1-azabicyclo[4.2.0]octan-8-one

Molecular Formula

C13H15NO

Molecular Weight

201.27

API Name

Methylphenidate

Chemical Information

1-Azabicyclo[4.2.0]octan-8-one, 7-phenyl-, (6R,7S)-

CAS Number	403502-85-2
PubChem CID	11745691
IUPAC Name	(6R,7S)-7-phenyl-1-azabicyclo[4.2.0]octan-8-one
Molecular Formula	C13H15NO
Molecular Weight	201.26
XLogP	2
Topological Polar Surface Area	20.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	257

SMILES

C1CCN2[C@H](C1)[C@@H](C2=O)C3=CC=CC=C3

InChI

InChI=1S/C13H15NO/c15-13-12(10-6-2-1-3-7-10)11-8-4-5-9-14(11)13/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m1/s1

InChIKey

BGCURPUAMJAFSI-NEPJUHHUSA-N

Chemical Structure

2D Structure

CAS: 403502-85-2

CID: 11745691

Formula: C13H15NO

MW: 201.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	201.26
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	201.115364102
Monoisotopic Mass	201.115364102
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	257
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-M02508-01	Methylphenidate EP Impurity D
AR-M03365-01	Methylphenidate EP Impurity B
AR-M03388-01	Methylphenidate EP Impurity E
AR-M02507-01	Methylphenidate EP Impurity C
AR-M03299-01	N-Nitroso Methylphenidate EP Impurity A
AR-M03389-01	Bis-Methylphenidate
AR-M03255-01	N-Nitroso Methylphenidate
AR-M03027-01	Rac-erythro Methylphenidate
AR-M03300-01	Methylphenidate N-Oxide
AR-M03298-01	Rac-erythro Methylphenidate Hydrochloride

Catalog	Name
CS-CR-00003	Methylphenidate EP Impurity C
RM-M052316-01	Methylphenidate Hydrochloride Impurity 16
RM-M052309-01	Methylphenidate Hydrochloride Impurity 9
RM-M052310-01	Methylphenidate Hydrochloride Impurity 10
RM-M052301-01	Methylphenidate hydrochloride EP Impurity A
CS-EO-00614	Methylphenidate EP Impurity E
RM-M052308-01	Methylphenidate Hydrochloride Impurity 8
RM-M052307-01	Methylphenidate Hydrochloride Impurity 7
RM-M052312-01	Methylphenidate Hydrochloride Impurity 12
RM-M052311-01	Methylphenidate Hydrochloride Impurity 11