Salbutamol dimer

C₂₆H₄₀N₂O₅CAS 149222-15-1460.62 g/mol

Open in Covalent MOL file

Alcohol Phenol Secondary amine

Properties

Molecular formula: C₂₆H₄₀N₂O₅
Molar mass: 460.62 g/mol
Exact mass: 460.2937 Da
logP: 3.02Crippen estimate
Polar surface area: 125.2 Å²
H-bond donors / acceptors: 7 / 7
Rotatable bonds: 9

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H361 Suspected of damaging fertility or the unborn child66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

149222-15-1

SMILES

CC(C)(C)NCC(C1=CC(=C(C=C1)O)CC2=C(C(=CC(=C2)C(CNC(C)(C)C)O)CO)O)O

InChIKey

YGTPUUFMIIQKAR-UHFFFAOYSA-N

InChI

InChI=1S/C26H40N2O5/c1-25(2,3)27-13-22(31)16-7-8-21(30)17(9-16)10-19-11-18(12-20(15-29)24(19)33)23(32)14-28-26(4,5)6/h7-9,11-12,22-23,27-33H,10,13-15H2,1-6H3

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Names and synonyms

1 names

4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(5-(2-(tert-butylamino)-1-hydroxyethyl)-2-hydroxybenzyl)-6-(hydroxymethyl)phenol

Work with Salbutamol dimer

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

Similar compounds

Salbutamol18559-94-978 % similar (-)-Salbutamol34391-04-378 % similar Levalbuterol hydrochloride50293-90-873 % similar Salbutamol sulfate51022-70-970 % similar Levalbuterol tartrate661464-94-463 % similar Albuterol methyl ether870076-72-555 % similar Alpha1-(((1,1-Dimethylethyl)amino)methyl)-4-(phenylmethoxy)-1,3-benzenedimethanol56796-66-852 % similar Terbutaline23031-25-648 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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