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7279-75-6 molecular structure
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4-{1-hydroxy-2-[(propan-2-yl)amino]butyl}benzene-1,2-diol; methanesulfonic acid

ChemBase ID: 134055
Molecular Formular: C14H25NO6S
Molecular Mass: 335.4164
Monoisotopic Mass: 335.14025853
SMILES and InChIs

SMILES:
CCC(C(c1ccc(c(c1)O)O)O)NC(C)C.CS(=O)(=O)O
Canonical SMILES:
CS(=O)(=O)O.CCC(C(c1ccc(c(c1)O)O)O)NC(C)C
InChI:
InChI=1S/C13H21NO3.CH4O3S/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;1-5(2,3)4/h5-8,10,13-17H,4H2,1-3H3;1H3,(H,2,3,4)
InChIKey:
SOYAGMVKMXZVNZ-UHFFFAOYSA-N

Cite this record

CBID:134055 http://www.chembase.cn/molecule-134055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{1-hydroxy-2-[(propan-2-yl)amino]butyl}benzene-1,2-diol; methanesulfonic acid
IUPAC Traditional name
isoetharine; methanesulfonic acid
Synonyms
4-[1-Hydroxy-2-[(1-methylethyl)amino]butyl]-1,2-benzenediol mesylate salt
Isoetharine mesylate salt
isoetharine mesylate
CAS Number
7279-75-6
EC Number
230-695-8
MDL Number
MFCD00133422
PubChem SID
24278491
162228332
PubChem CID
23702

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23702 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.005785  H Acceptors
H Donor LogD (pH = 5.5) -1.1862651 
LogD (pH = 7.4) -0.22287796  Log P 1.0474801 
Molar Refractivity 67.3405 cm3 Polarizability 26.567184 Å3
Polar Surface Area 72.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Target
Others expand Show data source
Gene Information
human ... ADRB1(153), ADRB2(154), ADRB3(155) expand Show data source
Salt Data
mesylate expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I3639 external link
Biochem/physiol Actions
β-Adrenergic receptor agonist; bronchodilator.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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