Escitalopram Acid Impurity

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CAT#:1596-AR-C07742-01Size:10 Units

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CAS Number

1133881-04-5

Synonyms

(S) -1- (3- (dimethylamino) propyl) -1- (4-fluorophenyl) -1,3-dihydroisobenzofuran-5-carboxylic acid

Molecular Formula

C20H22FNO3

Molecular Weight

343.40

API Name

Citalopram

Chemical Information

(s)-1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carboxylic acid

CAS Number	1133881-04-5
PubChem CID	124577981
IUPAC Name	(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylic acid
Molecular Formula	C20H22FNO3
Molecular Weight	343.4
XLogP	0.8
Topological Polar Surface Area	49.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	464

SMILES

CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C(=O)O)C3=CC=C(C=C3)F

InChI

InChI=1S/C20H22FNO3/c1-22(2)11-3-10-20(16-5-7-17(21)8-6-16)18-9-4-14(19(23)24)12-15(18)13-25-20/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,24)/t20-/m0/s1

InChIKey

GECQEQCYCDJXJC-FQEVSTJZSA-N

Chemical Structure

2D Structure

CAS: 1133881-04-5

CID: 124577981

Formula: C20H22FNO3

MW: 343.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	343.4
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	343.15837173
Monoisotopic Mass	343.15837173
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	464
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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
AR-C02974-01	Escitalopram Impurity C
AR-E08927-01	Escitalopram Butyryl Impurity
AR-C05328-01	Escitalopram EP Impurity F
AR-E08825-01	Escitalopram Despropyildimethylamine Impurity (racemic)
AR-C05329-01	Escitalopram EP Impurity I
AR-C07727-01	Nitroso-Escitalopram Impurity B
AR-C02995-01	Escitalopram EP Impurity L
AR-C09107-01	Escitalopram EP Impurity I Oxalate
AR-C05598-01	N-Nitroso Escitalopram EP Impurity D (Racemic)
AR-C02970-01	Escitalopram Related Compound A

Catalog	Name
RG-T121401-01	Toluene-4-Sulfonic Acid; Anastrozole EP Impurity F; Tizanidine EP Impurity I; Sultamicillin EP Impurity B; Lisinopril EP Impurity B; Escitalopram EP Impurity J
RM-E192030-01	Escitalopram Impurity 30
RM-E192053-01	Escitalopram Impurity 53
RM-E192068-01	Escitalopram Impurity 68
RM-E192067-01	Escitalopram Impurity 67
RM-E192063-01	Escitalopram Impurity 63
RM-E192073-01	Escitalopram Impurity 73
RM-E192058-01	Escitalopram Impurity 58
RM-E192029-01	Escitalopram Impurity 29
RM-E192028-01	Escitalopram Impurity 28