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CGP 55845 hydrochloride

CAT: 0926-BC162622-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-BC162622-01Size:5 mg
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CAS Number
149184-22-5
Synonyms
(2S) -3-[[ (1S) -1- (3,4-Dichlorophenyl) ethyl]amino-2-hydroxypropyl] (phenylmethyl) phosphinic acid hydrochloride
MDL Number
MFCD09266221
Smiles
C[C@@H] (C1=CC (=C (C=C1) Cl) Cl) NC[C@@H] (CP (=O) (CC2=CC=CC=C2) O) O.Cl
Molecular Formula
C18H22Cl2NO3P·HCl
Molecular Weight
438.71 g/mol
Controlled
No

Chemical Information

Cgp 55845A

GABA-B receptor antagonist; RN refers to cpd with no isomeric designation; CGP 55845 is the (1S,2S)-isomer

CAS Number149184-22-5
PubChem CID9954841
IUPAC Namebenzyl-[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid;hydrochloride
Molecular FormulaC18H23Cl3NO3P
Molecular Weight438.7
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count26
Formal Charge0
Complexity448
SMILES
C[C@@H](C1=CC(=C(C=C1)Cl)Cl)NC[C@@H](CP(=O)(CC2=CC=CC=C2)O)O.Cl
InChI
InChI=1S/C18H22Cl2NO3P.ClH/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14;/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24);1H/t13-,16-;/m0./s1
InChIKey
PXQAIXBYWZBYKJ-LINSIKMZSA-N
Chemical Structure
2D Structure
2D structure of Cgp 55845A
CAS: 149184-22-5
CID: 9954841
Formula: C18H23Cl3NO3P
MW: 438.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass437.048114
Monoisotopic Mass437.048114
Topological Polar Surface Area69.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity448
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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