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17605-73-1 | 1,2-Benzenediol, 4-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-, methanesulfonate (1:1)
CAS No: 17605-73-1 Catalog No: AG0021EE MDL No:
Product Description
Catalog Number:
AG0021EE
Chemical Name:
1,2-Benzenediol, 4-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-, methanesulfonate (1:1)
CAS Number:
17605-73-1
Molecular Formula:
C13H23NO6S
Molecular Weight:
321.3898
IUPAC Name:
4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol;methanesulfonic acid
InChI:
InChI=1S/C12H19NO3.CH4O3S/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8;1-5(2,3)4/h4-6,11,13-16H,7H2,1-3H3;1H3,(H,2,3,4)
InChI Key:
RDYNLAQMERHCLU-UHFFFAOYSA-N
SMILES:
CS(=O)(=O)O.OC(c1ccc(c(c1)O)O)CNC(C)(C)C
Properties
Complexity:
307
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.125g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
321.388g/mol
Monoisotopic Mass:
321.125g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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