CP-96345

CAT: 0926-HFA74660-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-HFA74660-02Size:50 mg

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CAS Number

132746-60-2

MDL Number

MFCD00900615

Smiles

COC1=CC=CC=C1CN[C@@H]2[C@@H] (N3CCC2CC3) C (C4=CC=CC=C4) C5=CC=CC=C5

Molecular Formula

C28H32N2O

Molecular Weight

412.57 g/mol

Controlled

Chemical Information

CP 96345

structure given in first source; potent nonpeptide antagonist of the substance P (NK1) receptor; CP 96344 is enantiomer of CP 96345

CAS Number	132746-60-2
PubChem CID	104943
IUPAC Name	(2S,3S)-2-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
Molecular Formula	C28H32N2O
Molecular Weight	412.6
XLogP	5.4
Topological Polar Surface Area	24.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	31
Formal Charge	0
Complexity	515

SMILES

COC1=CC=CC=C1CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1

InChIKey

FLNYLINBEZROPL-NSOVKSMOSA-N

Chemical Structure

2D Structure

CAS: 132746-60-2

CID: 104943

Formula: C28H32N2O

MW: 412.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	412.6
XLogP3	5.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	412.251463648
Monoisotopic Mass	412.251463648
Topological Polar Surface Area	24.5 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	515
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	1
Compound Is Canonicalized	Yes

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IDA00205	(+) -Cp 55940
EDA83656	CP-53631
CC175176-01	(±) -CP 55940
VIA94193-01	CP-226269
UHA09825-01	CP-409092

Alternative Products

Catalog	Name
MBS5757174	CP 96345
562171	CP-96345
521785-01	CP
2393690	Plate Set, CP CP-10
B2173-10	CP-673451
B5474-10	CP 20961
BA6819-1	CP-601932
BA6245-50	CP-312
A2412-5	CP-724714
A4435-10	CP 471474

CP-96345

Chemical Information

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