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Phenylephrine

CAT: 0926-AAA05942-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0926-AAA05942-01Size:10 g
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CAS Number
59-42-7
MDL Number
MFCD00044749
Smiles
CNC[C@@H] (C1=CC (=CC=C1) O) O
Molecular Formula
C9H13NO2
Molecular Weight
167.21 g/mol
Controlled
No

Chemical Information

Phenylephrine

Phenylephrine is a member of the class of the class of phenylethanolamines that is (1R)-2-(methylamino)-1-phenylethan-1-ol carrying an additional hydroxy substituent at position 3 on the phenyl ring. It has a role as a sympathomimetic agent, an alpha-adrenergic agonist, a cardiotonic drug, a protective agent, a mydriatic agent, a vasoconstrictor agent and a nasal decongestant. It is a member of phenylethanolamines, a member of phenols and a secondary amino compound. It is a conjugate base of a phenylephrine(1+).

CAS Number59-42-7
PubChem CID6041
IUPAC Name3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
Molecular FormulaC9H13NO2
Molecular Weight167.20
XLogP-0.3
Topological Polar Surface Area52.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity130
SMILES
CNC[C@@H](C1=CC(=CC=C1)O)O
InChI
InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
InChIKey
SONNWYBIRXJNDC-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of Phenylephrine
CAS: 59-42-7
CID: 6041
Formula: C9H13NO2
MW: 167.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight167.20
XLogP3-0.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass167.094628657
Monoisotopic Mass167.094628657
Topological Polar Surface Area52.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity130
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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596472Phenylephrine
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B1344-100Phenylephrine HCl
T0453-01Phenylephrine hydrochloride
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