PEP 3CHA

CAT: 0127-BUP11273-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11273-02Size:50 mg

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

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CAS Number

35556-70-8

Synonyms

PEP 3 CHA, Phosphoenolpyruvic acid tricyclohexylammonium salt

Purity

=98%

Smiles

C=C(C(=O)O)OP(=O)(O)O.C1CCC(CC1)N.C1CCC(CC1)N.C1CCC(CC1)N

Chemical Information

2-Propenoic acid, 2-(phosphonooxy)-, cyclohexanamine (1:3)

CAS Number	35556-70-8
PubChem CID	11754241
IUPAC Name	tris(cyclohexanamine);2-phosphonooxyprop-2-enoic acid
Molecular Formula	C21H44N3O6P
Molecular Weight	465.6
Topological Polar Surface Area	182
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Heavy Atom Count	31
Formal Charge	0
Complexity	247

SMILES

C=C(C(=O)O)OP(=O)(O)O.C1CCC(CC1)N.C1CCC(CC1)N.C1CCC(CC1)N

InChI

InChI=1S/3C6H13N.C3H5O6P/c3*7-6-4-2-1-3-5-6;1-2(3(4)5)9-10(6,7)8/h3*6H,1-5,7H2;1H2,(H,4,5)(H2,6,7,8)

InChIKey

MJKYGUXBFYGLLM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 35556-70-8

CID: 11754241

Formula: C21H44N3O6P

MW: 465.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	465.6
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	465.29677313
Monoisotopic Mass	465.29677313
Topological Polar Surface Area	182 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	247
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	4
Compound Is Canonicalized	Yes

Catalog	Name
T12451-01	PEP 3CHA
PB0687	PEP-TRI (PEP-3CHA)