Thiorphan Impurity 2

CAT: 1596-AR-T04955-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-T04955-02Size:25 Units

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CAS Number

81110-05-6

Synonyms

N-[2-[ (Acetylthio) methyl]-1-oxo-3-phenylpropyl]glycine Methyl Ester

Molecular Formula

C15H19NO4S

Molecular Weight

309.38

API Name

Thiorphan

Chemical Information

N-[2-[(Acetylthio)methyl]-1-oxo-3-phenylpropyl]glycine methyl ester

CAS Number	81110-05-6
PubChem CID	6915716
IUPAC Name	methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
Molecular Formula	C15H19NO4S
Molecular Weight	309.4
XLogP	1.8
Topological Polar Surface Area	97.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Heavy Atom Count	21
Formal Charge	0
Complexity	367

SMILES

CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OC

InChI

InChI=1S/C15H19NO4S/c1-11(17)21-10-13(8-12-6-4-3-5-7-12)15(19)16-9-14(18)20-2/h3-7,13H,8-10H2,1-2H3,(H,16,19)

InChIKey

ZZQJPPJIRYFBFN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 81110-05-6

CID: 6915716

Formula: C15H19NO4S

MW: 309.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	309.4
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	309.10347926
Monoisotopic Mass	309.10347926
Topological Polar Surface Area	97.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	367
Isotope Atom Count	0
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

Catalog	Name
AR-T04954-01	Thiorphan Impurity 1
AR-T01881-01	Thiorphan
AR-T01883-01	Thiorphan-methoxyacetophenone
AR-T01882-01	Thiorphan-d5
AR-T01885-01	S-Benzyl Thiorphan
AR-T01884-01	Thiorphan-d5-methoxyacetophenone
AR-T04953-01	S-Benzyl Thiorphan Disulfide
AR-T01886-01	S-Benzyl Thiorphan Disulfide
AR-N01598-01	Nintedanib Impurity 2 (Intedanib Impurity 2)
AR-D02359-01	Doxofylline Impurity 2 (Theophylline Impurity 2)