Aprepitant Impurity 24

CAT: 1596-AR-A06915-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A06915-02Size:25 Units

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

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CAS Number

1379883-12-1

Molecular Formula

C12H14N2O2

Molecular Weight

218.106

API Name

Aprepitant

Chemical Information

Tadalafil Impurity 55

CAS Number	1379883-12-1
PubChem CID	14859225
IUPAC Name	methyl 2-amino-3-(1H-indol-2-yl)propanoate
Molecular Formula	C12H14N2O2
Molecular Weight	218.25
XLogP	1.4
Topological Polar Surface Area	68.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	16
Formal Charge	0
Complexity	257

SMILES

COC(=O)C(CC1=CC2=CC=CC=C2N1)N

InChI

InChI=1S/C12H14N2O2/c1-16-12(15)10(13)7-9-6-8-4-2-3-5-11(8)14-9/h2-6,10,14H,7,13H2,1H3

InChIKey

SMTGOLIDBLDUQH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1379883-12-1

CID: 14859225

Formula: C12H14N2O2

MW: 218.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	218.25
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	218.105527694
Monoisotopic Mass	218.105527694
Topological Polar Surface Area	68.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	257
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-A02342-01	Aprepitant impurity A
AR-A02350-01	Aprepitant Impurity 2
AR-A06926-01	Aprepitant Impurity 30
AR-A06925-01	Aprepitant Impurity 29
AR-A02385-01	Aprepitant Impurity 15
AR-A06910-01	Aprepitant Impurity 16
AR-A06914-01	Aprepitant Impurity 23
AR-A06912-01	Aprepitant Impurity 20
AR-A02349-01	Aprepitant Impurity A Enantiomer
AR-A02379-01	Aprepitant Impurity 14