Prucalopride Impurity 56

CAT: 1299-RM-P181256-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P181256-01Size:10 mg

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CAS Number

232941-14-9

Synonyms

Methyl 4-acetamido-3-bromo-5-chloro-2-hydroxybenzoate

Molecular Formula

C10H9BrClNO4

Molecular Weight

322.54

Target Alternative Name

Prucalopride

Product Name Synonym

Methyl 4-acetamido-3-bromo-5-chloro-2-hydroxybenzoate

Chemical Information

Benzoic acid, 4-(acetylamino)-3-bromo-5-chloro-2-hydroxy-, methyl ester

CAS Number	232941-14-9
PubChem CID	76847715
IUPAC Name	methyl 4-acetamido-3-bromo-5-chloro-2-hydroxybenzoate
Molecular Formula	C10H9BrClNO4
Molecular Weight	322.54
XLogP	2.5
Topological Polar Surface Area	75.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	315

SMILES

CC(=O)NC1=C(C=C(C(=C1Br)O)C(=O)OC)Cl

InChI

InChI=1S/C10H9BrClNO4/c1-4(14)13-8-6(12)3-5(10(16)17-2)9(15)7(8)11/h3,15H,1-2H3,(H,13,14)

InChIKey

JVHHLYLHOXWORE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 232941-14-9

CID: 76847715

Formula: C10H9BrClNO4

MW: 322.54

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	322.54
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	320.94035
Monoisotopic Mass	320.94035
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	315
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	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-P181231-01	Prucalopride Impurity 31
RM-P181227-01	Prucalopride Impurity 27
RM-P181201-01	Prucalopride Succinate Impurity A
RM-P181263-01	Prucalopride Impurity 63
RM-P181219-01	Prucalopride Impurity S
RM-P181225-01	Prucalopride Impurity Y
RM-P181222-01	Prucalopride Impurity V
RM-P181259-01	Prucalopride Impurity 59
RM-P181218-01	Prucalopride Impurity R
RM-P181248-01	Prucalopride Impurity 48