chempirical

Phenyltoloxamine citrate

C23H29NO8CAS 1176-08-5447.48 g/mol

Open in Covalent MOL file
NOOHOHOOOHOOH
AlcoholCarboxylic acidEtherTertiary amine

Properties

Molecular formula
C23H29NO8
Molar mass
447.48 g/mol
Exact mass
447.1893 Da
Melting point
138–140 °C
logP
1.97Crippen estimate
Polar surface area
144.6 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
11

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1176-08-5
SMILES
CN(C)CCOc1ccccc1Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey
ZZYHCCDMBJTROG-UHFFFAOYSA-N
InChI
InChI=1S/C17H21NO.C6H8O7/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11H,12-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

Weigh it out

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

Names and synonyms

10 names
  • Kutrase
  • Sinubid
  • Mobigesic
  • Ethanamine, N,N-dimethyl-2-[2-(phenylmethyl)phenoxy]-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
  • Ethylamine, N,N-dimethyl-2-[(α-phenyl-o-tolyl)oxy]-, citrate (1:1)
  • Phenoxadrine citrate
  • NIH 10121
  • NSC 148352
  • NSC 169860
  • 2-(2-Benzylphenoxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate

Work with Phenyltoloxamine citrate

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.

2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)5949-29-1Hydrate Citric acid77-92-9Free acid Trisodium citrate68-04-2Salt Potassium citrate866-84-2Salt Calcium citrate813-94-5Salt Ammonium ferric citrate1185-57-5Salt Disodium citrate144-33-2Salt Monosodium citrate18996-35-5Salt Piperazine citrate144-29-6Salt Triammonium citrate3458-72-8Salt Aluminium citrate31142-56-0Salt Clostilbegit50-41-9Salt

Similar compounds

2-(Benzyloxy)phenylacetic acid22047-88-741 % similar 2-Ethoxyphenylacetic acid70289-12-240 % similar Donormil562-10-736 % similar Olopatadine113806-05-636 % similar Benproperine phosphate19428-14-935 % similar BAPTA85233-19-835 % similar Olopatadine hydrochloride140462-76-635 % similar 2-Dimethylaminoethyl benzoate2208-05-134 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook