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14045-23-9 molecular structure
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3-methylpyridine-4-sulfonic acid

ChemBase ID: 799652
Molecular Formular: C6H7NO3S
Molecular Mass: 173.18968
Monoisotopic Mass: 173.01466409
SMILES and InChIs

SMILES:
n1cc(c(cc1)S(=O)(=O)O)C
Canonical SMILES:
Cc1cnccc1S(=O)(=O)O
InChI:
InChI=1S/C6H7NO3S/c1-5-4-7-3-2-6(5)11(8,9)10/h2-4H,1H3,(H,8,9,10)
InChIKey:
YLZRQBQLRFXQPL-UHFFFAOYSA-N

Cite this record

CBID:799652 http://www.chembase.cn/molecule-799652.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylpyridine-4-sulfonic acid
IUPAC Traditional name
3-methylpyridine-4-sulfonic acid
Synonyms
3-methylpyridine-4-sulfonic acid
CAS Number
14045-23-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14486 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14486 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -5.141777  H Acceptors
H Donor LogD (pH = 5.5) -1.9109616 
LogD (pH = 7.4) -1.9262863  Log P -1.7117573 
Molar Refractivity 39.5648 cm3 Polarizability 15.872268 Å3
Polar Surface Area 67.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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