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Salbutamol Acetonide

CAT: 0572-TRC-S085530-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S085530-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
54208-72-9
Synonyms
alpha-[[(1,1-Dimethylethyl)amino]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-methanol; 2-(tert-Butylamino)-1-(2,2-dimethyl-1,3-benzodioxin-6-yl)ethanol; Salbutamol Acetonide
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CC(C)(C)NCC(O)c1ccc2OC(C)(C)OCc2c1
Molecular Formula
C16 H25 N O3
Molecular Weight
279.37
InChI
InChI=1S/C16H25NO3/c1-15(2,3)17-9-13(18)11-6-7-14-12(8-11)10-19-16(4,5)20-14/h6-8,13,17-18H,9-10H2,1-5H3
Additionnal Information
IUPAC name: 2-(tert-butylamino)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

alpha-[[(1,1-Dimethylethyl)amino]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-methanol
CAS Number54208-72-9
PubChem CID11044141
IUPAC Name2-(tert-butylamino)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
Molecular FormulaC16H25NO3
Molecular Weight279.37
XLogP1.7
Topological Polar Surface Area50.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity324
SMILES
CC1(OCC2=C(O1)C=CC(=C2)C(CNC(C)(C)C)O)C
InChI
InChI=1S/C16H25NO3/c1-15(2,3)17-9-13(18)11-6-7-14-12(8-11)10-19-16(4,5)20-14/h6-8,13,17-18H,9-10H2,1-5H3
InChIKey
FNNNRZNBSYVOCP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of alpha-[[(1,1-Dimethylethyl)amino]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-methanol
CAS: 54208-72-9
CID: 11044141
Formula: C16H25NO3
MW: 279.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight279.37
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass279.18344366
Monoisotopic Mass279.18344366
Topological Polar Surface Area50.7 Ų
Heavy Atom Count20
Formal Charge0
Complexity324
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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