AG00ECFJ

586357-02-0 | Mebeverine metabolite O-desmethyl Mebeverine acid

AG00ECFJ

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CAS Number	586357-02-0
Catalog Number	AG00ECFJ(AGN-PC-05J2WU)
Chemical Name	Mebeverine metabolite O-desmethyl Mebeverine acid
IUPAC Name	4-[ethyl-[1-(4-hydroxyphenyl)propan-2-yl]amino]butanoic acid
InChI	InChI=1S/C15H23NO3/c1-3-16(10-4-5-15(18)19)12(2)11-13-6-8-14(17)9-7-13/h6-9,12,17H,3-5,10-11H2,1-2H3,(H,18,19)
InChI Key	DJTCBAFIXOMULT-UHFFFAOYSA-N
MDL Number	MFCD19705024
Molecular Formula	C15H23NO3
Molecular Weight	265.3480
SMILES	O=C(CCCN(C(CC1=CC=C(C=C1)O)C)CC)O
Synonyms	O-Desmethyl Mebeverine Acid, 586357-02-0, Mebeverine metabolite O-desmethyl Mebeverine acid, CTK8E7949, DTXSID20661899, AKOS030255721, HY-12771, RT-014820, FT-0666168, 4-[Ethyl[2-(4-hydroxyphenyl)-1-methylethyl]amino]butanoic Acid, 4-{ETHYL[1-(4-HYDROXYPHENYL)PROPAN-2-YL]AMINO}BUTANOIC ACID, O-desmethyl Mebeverine acid D5, DJTCBAFIXOMULT-UHFFFAOYSA-N, CS-4104, CS-O-01440,

Complexity	262
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	265.168g/mol
Formal Charge	0
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	265.353g/mol
Monoisotopic Mass	265.168g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	60.8A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	0.2

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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