| CAS Number | 78995-75-2 |
| Catalog Number | AG01E9SI |
| Chemical Name | (1R)-1-(3,4-Dihydroxyphenyl)-2-(methylamino)ethanesulfonic acid |
| IUPAC Name | (1R)-1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanesulfonic acid |
| InChI | InChI=1S/C9H13NO5S/c1-10-5-9(16(13,14)15)6-2-3-7(11)8(12)4-6/h2-4,9-12H,5H2,1H3,(H,13,14,15)/t9-/m0/s1 |
| InChI Key | TYYGQMPOZGEFQL-VIFPVBQESA-N |
| MDL Number | MFCD27967229 |
| Molecular Formula | C9H13NO5S |
| Molecular Weight | 247.2682 |
| SMILES | OC=1C=C(C=CC1O)[C@H](CNC)S(=O)(=O)O |
| Synonyms | Adrenaline beta-Sulphonate,
SCHEMBL17053663,
ZINC28256102,
78995-75-2,
(1R)-1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanesulfonic acid,
(1R)-1-(3,4-Dihydroxyphenyl)-2-methylaminoethanesulphonic Acid (Adrenaline beta-Sulphonate),
|
| Complexity | 312 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 247.265g/mol |
| Monoisotopic Mass | 247.051g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 115A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -4.1 |
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Certificate of Analysis
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