Aprepitant EP Impurity B

CAT: 1299-RM-A161828-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-A161828-02Size:25 mg

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CAS Number

2348441-62-1

Synonyms

5- (((2R,3S) -2- ((R) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -3- (4'-fluoro-[1,1'-biphenyl]-3-yl) morpholino) methyl) -1H-1,2,4-triazol-3 (2H) -one

Molecular Formula

C29H25F7N4O3

Molecular Weight

610.52

Target Alternative Name

Aprepitant

Product Name Synonym

5- (((2R,3S) -2- ((R) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -3- (4'-fluoro-[1,1'-biphenyl]-3-yl) morpholino) methyl) -1H-1,2,4-triazol-3 (2H) -one

Chemical Information

Aprepitant EP impurity B

CAS Number	2348441-62-1
PubChem CID	156596420
IUPAC Name	3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[3-(4-fluorophenyl)phenyl]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
Molecular Formula	C29H25F7N4O3
Molecular Weight	610.5
XLogP	5.8
Topological Polar Surface Area	75.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Heavy Atom Count	43
Formal Charge	0
Complexity	966

SMILES

C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=CC(=C4)C5=CC=C(C=C5)F

InChI

InChI=1S/C29H25F7N4O3/c1-16(20-12-21(28(31,32)33)14-22(13-20)29(34,35)36)43-26-25(40(9-10-42-26)15-24-37-27(41)39-38-24)19-4-2-3-18(11-19)17-5-7-23(30)8-6-17/h2-8,11-14,16,25-26H,9-10,15H2,1H3,(H2,37,38,39,41)/t16-,25+,26-/m1/s1

InChIKey

QIEHKJXOBWMTEV-RENKICTCSA-N

Chemical Structure

2D Structure

CAS: 2348441-62-1

CID: 156596420

Formula: C29H25F7N4O3

MW: 610.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	610.5
XLogP3	5.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Exact Mass	610.18148781
Monoisotopic Mass	610.18148781
Topological Polar Surface Area	75.2 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	966
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

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Catalog	Name
RM-A161855-01	Aprepitant EP Impurity A
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RM-A161802-01	Aprepitant Impurity B; Retigabine Dihydrochloride Impurity B
RM-A161827-01	Aprepitant EP Impurity A discontinued see RM-A161855
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RM-O132302-01	Omeprazole EP Impurity B; Esomeprazole EP Impurity B
RM-T081502-01	Theophylline EP Impurity B; Pentoxifylline EP Impurity B

Alternative Products

Catalog	Name
AR-A02342-01	Aprepitant impurity A
HY-130775-01	Aprepitant impurity 1
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

Aprepitant EP Impurity B

Chemical Information

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