Dopamine Impurity 39; Dobutamine Impurity 38

CAT: 1299-RM-D151639-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D151639-01Size:10 mg

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CAS Number

720685-12-1

Synonyms

4- (2- ((4- (4-hydroxyphenyl) butan-2-yl) amino) ethyl) cyclohexa-3,5-diene-1,2-dione

Molecular Formula

C18H21NO3

Molecular Weight

299.37

Target Alternative Name

Dopamine; Dobutamine

Product Name Synonym

4- (2- ((4- (4-hydroxyphenyl) butan-2-yl) amino) ethyl) cyclohexa-3,5-diene-1,2-dione

Chemical Information

Dopamine Impurity 39; Dobutamine Impurity 38

CAS Number	720685-12-1
PubChem CID	176482987
IUPAC Name	4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]cyclohexa-3,5-diene-1,2-dione
Molecular Formula	C18H21NO3
Molecular Weight	299.4
XLogP	2.1
Topological Polar Surface Area	66.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	22
Formal Charge	0
Complexity	459

SMILES

CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=O)C(=O)C=C2

InChI

InChI=1S/C18H21NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-20H,2-3,10-11H2,1H3

InChIKey

OKMANSYQAFSKHB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 720685-12-1

CID: 176482987

Formula: C18H21NO3

MW: 299.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	299.4
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	299.15214353
Monoisotopic Mass	299.15214353
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	459
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-D151640-01	Dobutamine Impurity 39
RM-D151638-01	Dopamine Impurity 38
RM-N151803-01	Noradrenaline (Norepinephrine) EP Impurity C; Dopamine; Dobutamine EP Impurity A
RM-D151646-01	Dobutamine Impurity 46
RM-D151682-01	Dobutamine Impurity 52
RM-D151679-01	Dobutamine Impurity 49
RM-D150210-01	Dobutamine Impurity 10
RM-D150214-01	Dobutamine Impurity 14
RM-D150237-01	Dobutamine Impurity 37
RM-D150235-01	Dobutamine Impurity 35