Product Ingredient Phenylephrine hydrochloridefor DB00388 (Phenylephrine)

Name
Phenylephrine hydrochloride
Drug
DB00388 (Phenylephrine)
Structure
Thumb
Synonyms
Phenylephrine HCl
UNII
04JA59TNSJ
CAS Number
61-76-7
Weight
Average: 203.67
Monoisotopic: 203.0713064
Chemical Formula
C9H14ClNO2
InChI Key
OCYSGIYOVXAGKQ-FVGYRXGTSA-N
InChI
InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H/t9-;/m0./s1
IUPAC Name
hydrogen 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol chloride
SMILES
[H+].[Cl-].CNC[[email protected]](O)C1=CC(O)=CC=C1
External Links
KEGG Drug
D00511
PubChem Compound
441279
ChemSpider
390042
ChEBI
8094
ChEMBL
CHEMBL1200339
Predicted Properties
PropertyValueSource
Water Solubility22.0 mg/mLALOGPS
logP-0.69ALOGPS
logP-0.07ChemAxon
logS-0.88ALOGPS
pKa (Strongest Acidic)9.07ChemAxon
pKa (Strongest Basic)9.69ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area52.49 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.25 m3·mol-1ChemAxon
Polarizability17.97 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon