tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylcarbamate
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Basic information
- CAS
87697-27-6- Standard SMILES
CN(CC(O)c1ccc(O)c(O)c1)C(=O)OC(C)(C)C- InChIKey
CUSSUCIHWIDRBL-UHFFFAOYSA-N- Molecular formula
- C14H21NO5
- Average molar mass
- 283.32 g/mol
- Monoisotopic mass
- 283.14197277
Names & identifiers
- Preferred name
- tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylcarbamate
- IUPAC
- tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylcarbamate
- English name
- rac N-Boc Epinephrine
- Molecular formula
- C14H21NO5
- Molecular weight
- 283.32
Names & synonyms
87697-27-6tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylcarbamateSCHEMBL11212431EN300-12456905rac N-Boc EpinephrineEpinephrine Impurity 34tert-butyl (2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)(methyl)carbamateCarbamic acid, [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]methyl-,1,1-dimethylethyl esterCarbamic acid, N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methyl-, 1,1-dimethylethyl ester
Database identifiers
- CAS
87697-27-6- PubChem CID
- 12882433
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 90.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 328
Physicochemical properties
- Boiling point
- 467.6 · 467.6±45.0 °C(Predicted)
- Density
- 1.247 · 1.247±0.06 g/cm3(Predicted)
- solubility
- Methanol
- form
- Solid
- pka
- 9.59 · 9.59±0.10(Predicted)
- color
- Foam
Chemistry & industry
Applications
Usesrac N-Boc Epinephrine is a proposed intermediate in the synthesis of rac Epinephrine-2-Sulfonate (E589533), which is an impurity of Epinephrine (E588580), an Endogenous catcholamine with combined α-and β-agonist activity. Principal sympathomimetic hormone produced by the adrenal medulla. Bronchodilator; cardiostimulant; mydriatic; antiglaucoma.
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Compound notes
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