Basic information
- CAS
56796-66-8- Standard SMILES
CC(C)(C)NCC(O)c1ccc(OCc2ccccc2)c(CO)c1- InChIKey
ICDQPCBDGAHBGG-UHFFFAOYSA-N- Molecular formula
- C20H27NO3
- Average molar mass
- 329.4 g/mol
- Monoisotopic mass
- 329.19909372
Names & identifiers
- Preferred name
- alpha1-(((1,1-Dimethylethyl)amino)methyl)-4-(phenylmethoxy)-1,3-benzenedimethanol
- IUPAC
- 2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
- English name
- 4-Benzyl Albuterol
- Molecular formula
- C20H27NO3
- Molecular weight
- 329.43
Names & synonyms
4-Benzyl Albuterol56796-66-82092ANO5GJRefChem:555969alpha1-(((1,1-Dimethylethyl)amino)methyl)-4-(phenylmethoxy)-1,3-benzenedimethanol260-385-8Salbutamol EP Impurity I1-(4-(Benzyloxy)-3-(hydroxymethyl)phenyl)-2-(tert-butylamino)ethanol2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanolEINECS 260-385-8UNII-2092ANO5GJbenzyl albuterol
Show more names
4-Benzyl salbutamolSalbutamol EP Imp Ialbutamol EP Impurity IAlbuterol EP Impurity IO-BENZYL SALBUTAMOL(OBS)Ortho Benzyl SalbutamolSalbutamol EP Impurity 9
(1RS)-2-[(1,1-Dimethylethyl)amino]-1-[4-(benzyloxy)-3-(hydroxymethyl)phenyl]ethanol(1RS)-2-((1,1-DIMETHYLETHYL)AMINO)-1-(4-(BENZYLOXY)-3-(HYDROXYMETHYL)PHENYL)ETHANOL1-[4-(benzyloxy)-3-(hydroxymethyl)phenyl]-2-(tert-butylamino)ethan-1-olorb3021473SCHEMBL4667082SCHEMBL29496355DTXSID908665911-[4-benzyloxy-3-(hydroxymethyl)phenyl]-2-(tert-butylamino)ethanol
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 61.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 349
Physicochemical properties
- Boiling point
- 510.1 · 510.1±50.0 °C(Predicted)
- Density
- 1.12 · 1.120±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 1 · DMSO: Sparingly soluble: 1-10 mg/mlEthanol: Slightly soluble: 0.1-1 mg/ml
- pka
- 13.97 · 13.97±0.20(Predicted)
- Major Application
- pharmaceutical small molecule
- InChI
- InChI=1S/C20H27NO3/c1-20(2,3)21-12-18(23)16-9-10-19(17(11-16)13-22)24-14-15-7-5-4-6-8-15/h4-11,18,21-23H,12-14H2,1-3H3
- InChIKey
- ICDQPCBDGAHBGG-UHFFFAOYSA-N
- SMILES
- C1(OCC2C=CC=CC=2)=CC=C(C(O)CNC(C)(C)C)C=C1CO
- FDA UNII
- 2092 ANO5GJ · 2092ANO5GJ
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315
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 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 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: 4-(benzyloxy)-α-[[tert-butylamino]methyl]-m-xylene-α,α'-diol (EC: 260-385-8)
Hazard Classes and CategoriesAcute Tox. 4 (83.3%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P280-P301+P312+P330-P332+P313-P501
Chemistry & industry
Applications
Uses4-Benzyl Albuterol is used as the Salbutamol precursor. Impurity of Rosiglitazone Maleate Imp A (Pharmeuropa).
Suppliers100 total
宁波君龙新材料有限公司0574 88552218 18969899212 · [email protected]
上海策嵘生物科技有限公司[email protected]
济南百隆化学有限公司[email protected] · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
南京世洲生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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