L-733060 hydrochloride

CAT: 0931-T22902-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-T22902-01Size:10 mg

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

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CAS Number

148687-76-7

Target

Neurokinin receptor, Others

Related Pathways

GPCR/G Protein, Neuroscience, Others

Bioactivity

Potent NK1 antagonist

Smiles

Cl.[H][C@]1(NCCC[C@@H]1OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1

Molecular Formula

C20H20ClF6NO

Molecular Weight

439.82

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

L-733,060 hydrochloride

CAS Number	148687-76-7
PubChem CID	11957600
IUPAC Name	(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
Molecular Formula	C20H20ClF6NO
Molecular Weight	439.8
Topological Polar Surface Area	21.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	29
Formal Charge	0
Complexity	466

SMILES

C1C[C@@H]([C@@H](NC1)C2=CC=CC=C2)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F.Cl

InChI

InChI=1S/C20H19F6NO.ClH/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14;/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2;1H/t17-,18-;/m0./s1

InChIKey

DYEUTIUITGHIEO-APTPAJQOSA-N

Chemical Structure

2D Structure

CAS: 148687-76-7

CID: 11957600

Formula: C20H20ClF6NO

MW: 439.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	439.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	439.1137609
Monoisotopic Mass	439.1137609
Topological Polar Surface Area	21.3 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	466
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	2
Compound Is Canonicalized	Yes

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L-733060 hydrochloride

Chemical Information

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