chempirical

Phenylephrine bitartrate

C13H19NO8CAS 17162-39-9317.29 g/mol

Open in Covalent MOL file
HNHOOHOHOOHOHOOH
AlcoholCarboxylic acidPhenolSecondary amine

Properties

Molecular formula
C13H19NO8
Molar mass
317.29 g/mol
Exact mass
317.1111 Da
logP
-1.48Crippen estimate
Polar surface area
167.6 Ų
H-bond donors / acceptors
7 / 7
Rotatable bonds
6
Stereocentres
R, R, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 79 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
17162-39-9
SMILES
CNC[C@H](O)c1cccc(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey
NHKOTKKHHYKARN-NDAAPVSOSA-N
InChI
InChI=1S/C9H13NO2.C4H6O6/c1-10-6-9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Phenylephrine tartrate
  • Benzenemethanol, 3-hydroxy-α-[(methylamino)methyl]-, (αR)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
  • Benzyl alcohol, m-hydroxy-α-[(methylamino)methyl]-, (-)-, tartrate (1:1) (salt)
  • Benzenemethanol, 3-hydroxy-α-[(methylamino)methyl]-, (R)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) (salt)
  • Benzenemethanol, 3-hydroxy-α-[(methylamino)methyl]-, (αR)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) (salt)
  • L-Phenylephedrine bitartrate

Work with Phenylephrine bitartrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tartaric acid87-69-4Free acid D-Tartaric acid147-71-7Free acid, enantiomer DL-Tartaric acid133-37-9Free acid, enantiomer 2,3-Dihydroxybutanedioic acid526-83-0Free acid, stereo not defined (-)-Phenylephrine59-42-7Free base (-)-Phenylephrine hydrochloride61-76-7Salt Potassium bitartrate868-14-4Salt Sodium tartrate868-18-8Salt Potassium sodium tartrate304-59-6Salt (-)-Norepinephrine (+)-bitartrate51-40-1Salt Choline bitartrate87-67-2Salt N,N-Dimethylethanolamine bitartrate5988-51-2Salt

Similar compounds

Synephrine582-84-351 % similar Synephrine94-07-551 % similar Etilefrine hydrochloride943-17-951 % similar (±)-Adrenaline329-65-748 % similar (-)-3,4-Dihydroxy-α-[2-(methylamino)ethyl]benzyl alcohol51-43-448 % similar Synephrine hydrochloride5985-28-448 % similar (±)-Epinephrine hydrochloride329-63-545 % similar (-)-Epinephrine hydrochloride55-31-245 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook