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21093-18-5 molecular structure
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{2-hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid

ChemBase ID: 168088
Molecular Formular: C9H13NO6S
Molecular Mass: 263.26762
Monoisotopic Mass: 263.04635814
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C(CNC)O)OS(=O)(=O)O)O
Canonical SMILES:
CNCC(c1ccc(c(c1)O)OS(=O)(=O)O)O
InChI:
InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-9(7(11)4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15)
InChIKey:
AELFRHHZGTVYGJ-UHFFFAOYSA-N

Cite this record

CBID:168088 http://www.chembase.cn/molecule-168088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid
IUPAC Traditional name
{2-hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid
Synonyms
4-[1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol 1-(Hydrogen Sulfate)
3,4-Dihydroxy-α-[(methylamino)methyl]benzyl Alcohol 4-(Hydrogen Sulfate)
Epinephrine Sulfate
CAS Number
21093-18-5
PubChem SID
162262220
PubChem CID
53424615

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E588595 external link Add to cart
PubChem 53424615 external link
Data Source Data ID Price
TRC
E588595 external link Add to cart Please log in.
Data Source Data ID
PubChem 53424615 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.2532108  H Acceptors
H Donor LogD (pH = 5.5) -0.74967796 
LogD (pH = 7.4) -0.7554027  Log P -0.7496072 
Molar Refractivity 59.2221 cm3 Polarizability 24.059359 Å3
Polar Surface Area 116.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E588595 external link
Epinephrine (E588585) derivative.

REFERENCES

REFERENCES

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  • • Imai, K., et al.: Chem. Pharm. Bull., 16, 1854 (1968)
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PATENTS

PATENTS

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INTERNET

INTERNET

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