AG009CME

1316755-16-4 | PD-126055 FREE ACID

AG009CME

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CAS Number	1316755-16-4
Catalog Number	AG009CME(AGN-PC-0WG3FQ)
Chemical Name	PD-126055 FREE ACID
IUPAC Name	(3S)-2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
InChI	InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
InChI Key	GHBCIXGRCZIPNQ-MHZLTWQESA-N
MDL Number	MFCD28502251
Molecular Formula	C32H29NO5
Molecular Weight	507.5764
SMILES	C1(=CC=CC=C1)C(C(=O)N1CC2=CC=C(C(=C2C[C@H]1C(=O)O)OCC1=CC=CC=C1)OC)C1=CC=CC=C1
UNII	P0FN522VTO
Synonyms	EMA400, EMA401, Olodanrigan, PD-126055 free acid, 1316755-16-4, EMA401, EMA-401, UNII-P0FN522VTO, P0FN522VTO, CHEMBL34124, PD-126055, (S)-5-(benzyloxy)-2-(2,2-diphenylacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, EMA401; Olodanrigan, Olodanrigan(EMA401), Olodanrigan [WHO-DD], [S]-enantiomer of EMA400, Olodanrigan; PD-126055, SCHEMBL421411, GTPL8374, EX-A2623, ZINC1483494, [S]-enantiomer of PD-126,055, BDBM50049182, MFCD28502251, CS-5781, SB17387, AS-53290, HY-13106, J3.529.092C, Olodanrigan,EMA 401,EMA-401,EMA401,1418274-28-8, (3S)-2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid, (S)-5-Benzyloxy-2-diphenylacetyl-6-methoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid, 3-Isoquinolinecarboxylic acid, 2-(2,2-diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-, (3S)-, D0O0JP, 3-Isoquinolinecarboxylicacid, CID9937291, y0102-032352, Neuropathic pain targeting small molecules (postherpetic neuralgia), Spinifex, 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic Acid,

Complexity	752
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	507.205g/mol
Formal Charge	0
Heavy Atom Count	38
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	507.586g/mol
Monoisotopic Mass	507.205g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	76.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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