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74525-23-8 molecular structure
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2-(2,4-dihydroxy-3,3-dimethylbutanamido)ethane-1-sulfonic acid sodium

ChemBase ID: 110834
Molecular Formular: C8H17NNaO6S
Molecular Mass: 278.27845
Monoisotopic Mass: 278.06742755
SMILES and InChIs

SMILES:
[Na].CC(C)(CO)C(O)C(=O)NCCS(=O)(=O)O
Canonical SMILES:
OCC(C(C(=O)NCCS(=O)(=O)O)O)(C)C.[Na]
InChI:
InChI=1S/C8H17NO6S.Na/c1-8(2,5-10)6(11)7(12)9-3-4-16(13,14)15;/h6,10-11H,3-5H2,1-2H3,(H,9,12)(H,13,14,15);
InChIKey:
IBGRDPFAZYUSEL-UHFFFAOYSA-N

Cite this record

CBID:110834 http://www.chembase.cn/molecule-110834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4-dihydroxy-3,3-dimethylbutanamido)ethane-1-sulfonic acid sodium
IUPAC Traditional name
2-(2,4-dihydroxy-3,3-dimethylbutanamido)ethanesulfonic acid sodium
2-(2,4-dihydroxy-3,3-dimethylbutanamido)ethanesulfonic acid potassium
Synonyms
DL-Pantoyltaurine sodium salt
DL-PANTOYLTAURINE, NA SALT
DL-泛磺酸 钠盐
CAS Number
74525-23-8
MDL Number
MFCD00067424
PubChem SID
162103057
24898386
PubChem CID
16219845

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16219845 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.89000916  H Acceptors
H Donor LogD (pH = 5.5) -4.4264374 
LogD (pH = 7.4) -4.426481  Log P -2.978775 
Molar Refractivity 55.4134 cm3 Polarizability 22.799322 Å3
Polar Surface Area 123.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216520 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - P3066 external link
Other Notes
Sulfonic acid analog of pantothenic acid.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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