N-Benzyl albuterol
Basic information
- CAS
24085-03-8- Standard SMILES
CC(C)(C)N(Cc1ccccc1)CC(O)c1ccc(O)c(CO)c1- InChIKey
NZBXAYHLQSMNQS-UHFFFAOYSA-N- Molecular formula
- C20H27NO3
- Average molar mass
- 329.4 g/mol
- Monoisotopic mass
- 329.19909372
Names & identifiers
- Preferred name
- N-Benzyl albuterol
- IUPAC
- 4-[2-[benzyl(tert-butyl)amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
- English name
- alpha-[(benzyl-tert-butylamino)methyl]-m-xylene-4,alpha,alpha'-triol
- Molecular formula
- C20H27NO3
- Molecular weight
- 329.43
Names & synonyms
N-Benzyl albuterol24085-03-8CCRIS 3458EINECS 246-013-71-(4'-Hydroxy-3'-hydroxymethylphenyl)-2-(benzyl-tert-butylamino)ethanolUNII-5H8WJ8C1XR5H8WJ8C1XRN-BENZYLALBUTEROLN-BENZYL SALBUTAMOLDTXSID80865134EC 246-013-7SALBUTAMOL IMPURITY E [EP IMPURITY]
Show more names
Salbutamol EP Imp E1-(4-Hydroxy-3-hydroxAlbuterol EP Impurity ESalbutamol EP Impurity ESalbutamol EP Impurity 5Salbutamol Impurity E (EP)N-benzyl Sha J amine alcohol
SALBUTAMOL SULFATE IMPURITY E [EP IMPURITY].ALPHA.1-BENZYL-TERT-BUTYLAMINOMETHYL-4-HYDROXY-M-XYLENE-.ALPHA.1,.ALPHA.3-DIOLalpha1-[[(1,1-Dimethylethyl)(phenylmethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanolM-XYLENE-.ALPHA.,.ALPHA.'-DIOL, .ALPHA.1-((BENZYL-TERT-BUTYLAMINO)METHYL)-4-HYDROXY-(1RS)-2-(BENZYL(1,1-DIMETHYLETHYL)AMINO)-1-(4-HYDROXY-3-(HYDROXYMETHYL)PHENYL)ETHANOL.ALPHA.1-(((1,1-DIMETHYLETHYL)(PHENYLMETHYL)AMINO)METHYL)-4-HYDROXY-1,3-BENZENEDIMETHANOL1,3-BENZENEDIMETHANOL, .ALPHA.1-(((1,1-DIMETHYLETHYL)(PHENYLMETHYL)AMINO)METHYL)-4-HYDROXY-SALBUTAMOL IMPURITY E (EP IMPURITY)
Database identifiers
- CAS
24085-03-8- PubChem CID
- 91122
- DTXSID
DTXSID80865134- UNII
- 5H8WJ8C1XR
- EC Number
- 246-013-7
- Nikkaji
- J242.731A
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 63.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 362
Physicochemical properties
- Boiling point
- 496 · 496.0±33.0 °C(Predicted)
- Density
- 1.162 · 1.162±0.06 g/cm3(Predicted)
- pka
- 9.95 · 9.95±0.31(Predicted)
- form
- solid
- Major Application
- pharmaceutical small molecule
- InChI
- 1S/C20H27NO3/c1-20(2,3)21(12-15-7-5-4-6-8-15)13-19(24)16-9-10-18(23)17(11-16)14-22/h4-11,19,22-24H,12-14H2,1-3H3
- InChIKey
- NZBXAYHLQSMNQS-UHFFFAOYSA-N
- SMILES
- N(C(C)(C)C)(CC(O)c2cc(c(cc2)O)CO)Cc1ccccc1
- LogP
- 2.79 · 2.79
- FDA UNII
- 5 H8WJ8C1XR · 5H8WJ8C1XR
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: α-[(benzyl-tert-butylamino)methyl]-m-xylene-4,α,α'-triol (EC: 246-013-7)
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesN-Benzyl Albuterol is an impurity of Albuterol sulfate (A514500) (Salbutamol sulfate) bulk drug.
Suppliers
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Related reactions
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Compound notes
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