Aprepitant-13C2, d2

CAT: 0926-SYB67637-01Size: 5 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-SYB67637-01Size:5 mg

Selected

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

Quick Request Actions

CAS Number

1217676-37-3

Smiles

CC (C1=CC (=CC (=C1) C (F) (F) F) C (F) (F) F) OC2C (N (CCO2) CC3=NNC (=O) N3) C4=CC=C (C=C4) F

Molecular Formula

C23H21F7N4O3

Molecular Weight

538.4 g/mol

Controlled

Chemical Information

Aprepitant-13C2,d2 (Major)

CAS Number	1217676-37-3
PubChem CID	136259114
IUPAC Name	3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholin-4-yl](113C)methyl]-(313C)1,4-dihydro-1,2,4-triazol-5-one
Molecular Formula	C23H21F7N4O3
Molecular Weight	538.4
XLogP	4.2
Topological Polar Surface Area	75.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Heavy Atom Count	37
Formal Charge	0
Complexity	810

SMILES

[2H]C[C@]([2H])(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)[13CH2][13C]3=NNC(=O)N3)C4=CC=C(C=C4)F

InChI

InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1/i1D,11+1,12D,18+1

InChIKey

ATALOFNDEOCMKK-IPWSJXMKSA-N

Chemical Structure

2D Structure

CAS: 1217676-37-3

CID: 136259114

Formula: C23H21F7N4O3

MW: 538.4

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	538.4
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Exact Mass	538.16945084
Monoisotopic Mass	538.16945084
Topological Polar Surface Area	75.2 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	810
Isotope Atom Count	4
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

Related Products

Catalog	Name
FA17962-01	Aprepitant
IVB38760-01	Aprepitant-d4
FE22679	Ent-aprepitant
KXB50297	(1R,2S,3R) -Aprepitant
BA164216	Aprepitant - Bio-X TM
FA17961-01	(R, R, R) -Aprepitant
WMA12594-01	Aprepitant β-glucuronide sodium salt
SZB17540-01	(S, S, S) -Aprepitant
QXB00603-01	Hydrochlorothiazide-13C, d2
FT454471-01	Tacrolimus-13C, D2

Alternative Products

Catalog	Name
HY-W777166-01	Aprepitant-13C2, d2 (Major)
TRC-A729802-1MG	Aprepitant-13C2,d2 (Major)
sc-217658	Aprepitant- 13C2, d2 (Major)
HY-W766136	Aprepitant Impurity 9-13C2, d2
HY-10052-01	Aprepitant

Aprepitant-13C2, d2

Chemical Information

Related Products

Alternative Products

Popular Products