AG000NPW

125464-42-8 | Benzeneethanesulfonic acid, β-(aminomethyl)-4-chloro-

AG000NPW

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CAS Number	125464-42-8
Catalog Number	AG000NPW(AGN-PC-0PI22M)
Chemical Name	Benzeneethanesulfonic acid, β-(aminomethyl)-4-chloro-
IUPAC Name	3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid
InChI	InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)
InChI Key	JYLNVJYYQQXNEK-UHFFFAOYSA-N
MDL Number	MFCD00216817
Molecular Formula	C9H12ClNO3S
Molecular Weight	249.7145
SMILES	O=S(CC(C1=CC=C(Cl)C=C1)CN)(O)=O
Synonyms	3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid, saclofen, saclofen, 125464-42-8, 3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid, beta-(Aminomethyl)-4-chlorobenzeneethanesulfonic acid, CHEMBL312403, (RS)-3-amino-2-(4-chlorophenyl)propylsulfonic acid, MFCD00216817, Benzeneethanesulfonic acid, beta-(aminomethyl)-4-chloro-, AK-86940, 3-AMINO-2-(4-CHLOROPHENYL)-PROPANE SULFONIC ACID, Saclofen, solid, Saclofen HCl, Biomol-NT_000242, SCHEMBL339757, AC1L3U31, BPBio1_000705, GTPL1078, CHEBI:91596, CTK8B4660, HMS3266E05, HMS3675C15, BCP16740, ANW-45829, BDBM50286225, BN0452, AKOS015998998, API0006972, NCGC00024514-02, AC-27755, DS-18252, SC-51070, AX8150722, LS-186963, LS-187609, RT-015626, ST2404869, FT-0692056, X9627, L001268, 3-Amino-2-(4-chlorophenyl)-1-propanesulfonic acid, J-005229, 3-Amino-2-(4-chloro-phenyl)-propane-1-sulfonic acid, BRD-A24122750-001-01-1, BRD-A24122750-001-02-9, (+/-)-3-amino-2-( 4-chlorophenyl)propanesulfonic acid, 3-AMINO-2-(4-CHLOROPHENYL)- PROPANE SULFONIC ACID, (RS)-3-aMino-2-(4-chlorophenyl)propylsulfonic acid;Saclofen, UNII-LRZ36BCQ1Y, C9H12ClNO3S, LRZ36BCQ1Y, D0S5YH, C9-H12-Cl-N-O3-S, CID122150, |A-(Aminomethyl)-4-chlorobenzeneethanesulfonic acid,

Complexity	280
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	249.023g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	249.709g/mol
Monoisotopic Mass	249.023g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	88.8A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	-1.7

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number