4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol sulfuric acid dihydrate

• ChemBase ID: 103336
• Molecular Formular: C11H23NO9S
• Molecular Mass: 345.36662
• Monoisotopic Mass: 345.10935232
• SMILES: O.O.CC(C)NCC(O)c1ccc(O)c(O)c1.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.CC(NCC(c1ccc(c(c1)O)O)O)C.O.O
• InChI: InChI=1S/C11H17NO3.H2O4S.2H2O/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4;;/h3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4);2*1H2
• InChIKey: RSEMROAWIFPMIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol sulfuric acid dihydrate
• IUPAC Traditional name: (+-)-isoproterenol sulfuric acid dihydrate
• Synonyms: DL-ISOPROTERENOL

Database IDs

• CAS Number: 6078-56-4
• PubChem SID: 162103293
• PubChem CID: 23115911

CALCULATED PROPERTIES

• Acid pKa: 9.814519
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.1009066
• LogD (pH = 7.4): -0.9903411
• Log P: 0.24020568
• Molar Refractivity: 58.3977 cm^3
• Polarizability: 22.887892 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02151367

Hemisulfate
Crystalline C