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23031-32-5 molecular structure
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bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol); sulfuric acid

ChemBase ID: 104670
Molecular Formular: C24H40N2O10S
Molecular Mass: 548.6468
Monoisotopic Mass: 548.24036649
SMILES and InChIs

SMILES:
CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.OC(c1cc(O)cc(c1)O)CNC(C)(C)C.OC(c1cc(O)cc(c1)O)CNC(C)(C)C
InChI:
InChI=1S/2C12H19NO3.H2O4S/c2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4)
InChIKey:
KFVSLSTULZVNPG-UHFFFAOYSA-N

Cite this record

CBID:104670 http://www.chembase.cn/molecule-104670.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol); sulfuric acid
IUPAC Traditional name
sulfuric acid; bis(terbutaline)
Synonyms
Terbutaline Sulfate
2-t-Butylamino-1-(3,5-dihydroxyphenyl)ethanol
Terbutaline hemisulfate salt
2-t-Butylamino-1-[3,5-dihydroxyphenyl]ethanol
TERBUTALINE HEMISULFATE SALT
CAS Number
23031-32-5
EC Number
245-386-3
MDL Number
MFCD00079584
PubChem SID
162091685
24278729
PubChem CID
441334

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 441334 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.85872  H Acceptors
H Donor LogD (pH = 5.5) -1.8226097 
LogD (pH = 7.4) -0.726437  Log P 0.44103742 
Molar Refractivity 63.0359 cm3 Polarizability 24.725668 Å3
Polar Surface Area 72.72 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
DN9000000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
63-42/43 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H334-H361 expand Show data source
GHS Precautionary statements
P261-P280-P342 + P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Target
Adrenergic Receptor expand Show data source
Gene Information
human ... ADRB1(153), ADRB2(154), ADRB3(155) expand Show data source
Salt Data
Sulfate expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156747 external link
Hemisulfate Salt
Sigma Aldrich - T2528 external link
Biochem/physiol Actions
β-adrenoceptor agonist; bronchodilator.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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