chempirical

Salbutamol

C13H21NO3CAS 18559-94-9239.31 g/mol

Open in Covalent MOL file
HNHOOHHO
AlcoholPhenolSecondary amine

Properties

Molecular formula
C13H21NO3
Molar mass
239.31 g/mol
Exact mass
239.1521 Da
Melting point
151 °C
pKa
9.2 (amine nitrogen), 10.7 (phenolic -OH)
Water solubility
sparingly soluble
logP
1.31Crippen estimate
Polar surface area
72.7 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 51 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number
18559-94-9
SMILES
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
InChIKey
NDAUXUAQIAJITI-UHFFFAOYSA-N
InChI
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

Weigh it out

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

Names and synonyms

32 names · show all
  • 1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-
  • m-Xylene-α,α′-diol, α1-[(tert-butylamino)methyl]-4-hydroxy-
  • α1-[[(1,1-Dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol
  • α1-tert-Butylaminomethyl-4-hydroxy-m-xylene-α1,α3-diol
  • AH 3365
  • 1-(tert-Butylaminomethyl)-4-hydroxy-m-xylene-α1,α3-diol
  • 2-(tert-Butylamino)-1-[(4-hydroxy-3-hydroxymethyl)phenyl]ethanol
  • Albuterol
  • Sultanol
  • Ventolin
  • m-Xylene α,α′-diol, α-[(tert-butylamino)methyl]-4-hydroxy-
  • Saventol
  • Volmax
  • (±)-Salbutamol
  • DL-N-tert-Butyl-2(4-hydroxy-3-hydroxymethylphenyl)2-hydroxyethylamine
  • Dl-Salbutamol
  • Dl-Albuterol
  • (±)-Albuterol
  • Proventil HFA
  • Sultanol N
  • Ventoline
  • Eolene
  • Spreor
  • Airomir
  • Ventalin inhaler
  • Proventil inhaler
  • Etinoline
  • Sabumol
  • 4-Hydroxy-3-(hydroxymethyl)-α-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol
  • Salamol EB
  • Salbiar
  • ProAir HFA

Work with Salbutamol

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.

(-)-Salbutamol34391-04-3Defined stereoisomer Salbutamol sulfate51022-70-9Salt Levalbuterol hydrochloride50293-90-8Salt, defined stereoisomer Levalbuterol tartrate661464-94-4Salt, defined stereoisomer

Similar compounds

Salbutamol dimer149222-15-178 % similar Albuterol methyl ether870076-72-567 % similar Alpha1-(((1,1-Dimethylethyl)amino)methyl)-4-(phenylmethoxy)-1,3-benzenedimethanol56796-66-860 % similar α1-[[(1,1-Dimethylethyl)(phenylmethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol24085-03-856 % similar Terbutaline23031-25-653 % similar Salmeterol89365-50-448 % similar (±)-Adrenaline329-65-747 % similar (-)-3,4-Dihydroxy-α-[2-(methylamino)ethyl]benzyl alcohol51-43-447 % similar

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

Same formula

tert-Butyl 7-oxo-2-azaspiro[3.5]nonane-2-carboxylate1363381-22-9 tert-Butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate203661-69-2 N-Boc-9-azabicyclo[3.3.1]nonan-3-one512822-27-4 4-(2-Methylpropoxy)benzenemethanamine acetate (1:1)955997-89-4

Elsewhere

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