Salmeterol

C₂₅H₃₇NO₄CAS 89365-50-4415.57 g/mol

Open in Covalent MOL file

Alcohol Ether Phenol Secondary amine

Properties

Molecular formula: C₂₅H₃₇NO₄
Molar mass: 415.57 g/mol
Exact mass: 415.2723 Da
Melting point: 75.5–76.5 °C
pKa: 11.2
logP: 4.11Crippen estimate
Polar surface area: 82.0 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 16

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction50% of notifiers
H319 Causes serious eye irritation100% of notifiers
H412 Harmful to aquatic life with long lasting effects50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

89365-50-4

SMILES

OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O

InChIKey

GIIZNNXWQWCKIB-UHFFFAOYSA-N

InChI

InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2

Weigh it out

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

Names and synonyms

6 names

1,3-Benzenedimethanol, 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-
1,3-Benzenedimethanol, 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-, (±)-
4-Hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-1,3-benzenedimethanol
GR 33343X
2-Hydroxymethyl-4-[1-hydroxy-2-[6-(4-phenyl-butoxy)-hexylamino]-ethyl]-phenol
2-(Hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol

Work with Salmeterol

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.

Salmeterol xinafoate94749-08-3Salt

Similar compounds

Vilanterol503068-34-672 % similar Vilanterol trifenatate503070-58-465 % similar Salbutamol18559-94-948 % similar (-)-Salbutamol34391-04-348 % similar α1-[[(1,1-Dimethylethyl)(phenylmethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol24085-03-848 % similar Levalbuterol hydrochloride50293-90-846 % similar 6-N-Benzylamino-1-(4'-phenylbutoxy)hexane97664-55-645 % similar Salbutamol sulfate51022-70-942 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(15R)-Bimatoprost1163135-92-9 Bimatoprost155206-00-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook