Pranlukast Benzoic Acid Impurity

CAT: 1299-RM-P181102-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P181102-01Size:10 mg

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CAS Number

30131-16-9

Synonyms

4- (4-phenylbutoxy) benzoic acid

Molecular Formula

C17H18O3

Molecular Weight

270.32

Target Alternative Name

Pranlukast

Product Name Synonym

4- (4-phenylbutoxy) benzoic acid

Chemical Information

4-(4-Phenylbutoxy)benzoic Acid

CAS Number	30131-16-9
PubChem CID	11043825
IUPAC Name	4-(4-phenylbutoxy)benzoic acid
Molecular Formula	C17H18O3
Molecular Weight	270.32
XLogP	5
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	20
Formal Charge	0
Complexity	276

SMILES

C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C17H18O3/c18-17(19)15-9-11-16(12-10-15)20-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,18,19)

InChIKey

XWCWFMQMZZPALR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 30131-16-9

CID: 11043825

Formula: C17H18O3

MW: 270.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	270.32
XLogP3	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	270.125594432
Monoisotopic Mass	270.125594432
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	276
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-P181104-01	Pranlukast Chromene Carboxylic Acid Impurity
RM-P181121-01	Pranlukast Impurity 21
RM-P181117-01	Pranlukast Impurity 17
RM-P181114-01	Pranlukast Impurity 14
RM-P181113-01	Pranlukast Impurity 13
RM-P181110-01	Pranlukast Impurity 10
RM-P181109-01	Pranlukast Impurity 9
RM-P181107-01	Pranlukast Impurity 7
RM-P181105-01	Pranlukast Impurity 5
RM-P181128-01	Pranlukast Impurity 28

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AR-P32307-01	Pranlukast Impurity 5