Phenylephrine Nitroso Impurity 86

CAT: 1299-RM-P141286-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P141286-02Size:25 mg

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CAS Number

84605-04-9

Synonyms

N- (4-hydroxyphenethyl) -N-methylnitrous amide

Molecular Formula

C9H12N2O2

Molecular Weight

180.21

Target Alternative Name

Phenylephrine

Product Name Synonym

N- (4-hydroxyphenethyl) -N-methylnitrous amide

Chemical Information

N-Nitroso-N-methyltyramine

structure given in first source

CAS Number	84605-04-9
PubChem CID	134788
IUPAC Name	N-[2-(4-hydroxyphenyl)ethyl]-N-methylnitrous amide
Molecular Formula	C9H12N2O2
Molecular Weight	180.20
XLogP	1.8
Topological Polar Surface Area	52.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	156

SMILES

CN(CCC1=CC=C(C=C1)O)N=O

InChI

InChI=1S/C9H12N2O2/c1-11(10-13)7-6-8-2-4-9(12)5-3-8/h2-5,12H,6-7H2,1H3

InChIKey

NJHLGKJQFKUSEA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 84605-04-9

CID: 134788

Formula: C9H12N2O2

MW: 180.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.20
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	180.089877630
Monoisotopic Mass	180.089877630
Topological Polar Surface Area	52.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	156
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-P141294-01	Phenylephrine Nitroso Impurity 94
RM-P141293-01	Phenylephrine Nitroso Impurity 93
RM-P141288-01	Phenylephrine Nitroso Impurity 88
RM-P141287-01	Phenylephrine Nitroso Impurity 87
RM-P141285-01	Phenylephrine Nitroso Impurity 85
RM-E182086-01	Erythromycin Nitroso Impurity 86
RM-I071911-01	Iguratimod Nitroso Impurity 86
RM-P141274-01	N-Nitroso-Phenylephrine
RM-P141284-01	Phenylephrine Impurity 84
RM-P141269-01	Phenylephrine Impurity 69

Catalog	Name
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AR-P31266-01	Phenylephrine Impurity 35
AR-P31275-01	Phenylephrine Impurity 57
AR-P31278-01	Phenylephrine Impurity 62
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