Basic information
- CAS
105644-17-5- Standard SMILES
CC(C)(C)NCC(=O)c1ccc(O)c(O)c1- InChIKey
RNGOPMBKNLMANA-UHFFFAOYSA-N- Molecular formula
- C12H17NO3
- Average molar mass
- 223.27 g/mol
- Monoisotopic mass
- 223.1208434
Names & identifiers
- Preferred name
- 1-(3,4-Dihydroxyphenyl)-2-((1,1-dimethylethyl)amino)ethanone
- IUPAC
- 2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)ethanone
- English name
- 1-(3,4-Dihydroxyphenyl)-2-[(1,1-dimethylethyl)amino]ethanone
- Molecular formula
- C12H17NO3
- Molecular weight
- 223.27
Names & synonyms
2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)ethanoneZ7NVE2N7DBEthanone, 1-(3,4-dihydroxyphenyl)-2-[(1,1-dimethylethyl)amino]-2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)ethan-1-one3,4-dihydroxyphenyl N-(tert-butyl)aminomethyl ketone1-(3,4-Dihydroxyphenyl)-2-((1,1-dimethylethyl)amino)ethanone1-(3,4-Dihydroxyphenyl)-2-[(1,1-dimethylethyl)amino]ethanoneDTXSID50388486Ethanone, 1-(3,4-dihydroxyphenyl)-2-((1,1-dimethylethyl)amino)-RefChem:196925DTXCID402026821-Oxo Colterol
Show more names
105644-17-5UNII-Z7NVE2N7DBSCHEMBL9768098SCHEMBL31419971RNGOPMBKNLMANA-UHFFFAOYSA-N
Database identifiers
- CAS
105644-17-5- PubChem CID
- 3015705
- DTXSID
DTXSID50388486- UNII
- Z7NVE2N7DB
- Nikkaji
- J257.470E
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Melting point
- 199 · 199–201°C
- Boiling point
- 411.4 · 411.4±40.0 °C(Predicted)
- Density
- 1.158 · 1.158±0.06 g/cm3(Predicted)
- storage temp.
- -86 °C · Hygroscopic, -86°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 7.32 · 7.32±0.20(Predicted)
- form
- Solid
- color
- Pale Beige
- Stability
- Air Sensitive
- FDA UNII
- 7 NVE2N7DB · Z7NVE2N7DB
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses1-Oxo Colterol is a derivative of Colterol (C215850), a β-Adrenergic agonist.
UsesColterol (C215850) derivative.
Preparation methods
PreparationPreparation by demethylation of 2-tert-butylamino1-(3,4-dimethoxyphenyl)ethanone hydrochloride with aqueous hydrobromic acid.
Suppliers5 total
凯试（上海）科技有限公司021-50135380 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
5 records
Compound notes
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