Phenylephrine tannateProduct ingredient for Phenylephrine
- Name
- Phenylephrine tannate
- Drug Entry
- Phenylephrine
Phenylephrine is an alpha-1 adrenergic receptor agonist used to treat hypotension,6,8 dilate the pupil,7 and induce local vasoconstriction.1 The action of phenylephrine, or neo-synephrine, was first described in literature in the 1930s.2
Phenylephrine was granted FDA approval in 1939.7
- Accession Number
- DBSALT001555
- Structure
Structure for Phenylephrine tannate (DBSALT001555)
- Synonyms
- Not Available
- UNII
- DU5ATO7HYP
- CAS Number
- 1416-03-1
- Weight
- Average: 1868.414
Monoisotopic: 1867.267602857 - Chemical Formula
- C85H65NO48
- InChI Key
- HXLHQWSMCJUVMM-RVLWPPNGSA-N
- InChI
- InChI=1S/C76H52O46.C9H13NO2/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26;1-10-6-9(12)7-3-2-4-8(11)5-7/h1-20,52,63-65,76-101H,21H2;2-5,9-12H,6H2,1H3/t52-,63-,64+,65-,76+;9-/m10/s1
- IUPAC Name
- 2,3-dihydroxy-5-({[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl]methoxy}carbonyl)phenyl 3,4,5-trihydroxybenzoate; 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
- SMILES
- CNC[C@H](O)C1=CC(O)=CC=C1.OC1=CC(=CC(O)=C1O)C(=O)OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1
- External Links
- ChemSpider
- 64854357
- Predicted Properties
Property Value Source Water Solubility 0.407 mg/mL ALOGPS logP 4.73 ALOGPS logP 13.51 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 7.61 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 36 Chemaxon Hydrogen Donor Count 25 Chemaxon Polar Surface Area 777.98 Å2 Chemaxon Rotatable Bond Count 34 Chemaxon Refractivity 393.57 m3·mol-1 Chemaxon Polarizability 151.83 Å3 Chemaxon Number of Rings 12 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon