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247582-62-3 molecular structure
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6-amino-5-bromopyridine-3-sulfonic acid

ChemBase ID: 89031
Molecular Formular: C5H5BrN2O3S
Molecular Mass: 253.0738
Monoisotopic Mass: 251.92042503
SMILES and InChIs

SMILES:
n1cc(cc(c1N)Br)S(=O)(=O)O
Canonical SMILES:
Nc1ncc(cc1Br)S(=O)(=O)O
InChI:
InChI=1S/C5H5BrN2O3S/c6-4-1-3(12(9,10)11)2-8-5(4)7/h1-2H,(H2,7,8)(H,9,10,11)
InChIKey:
AQPIHLQSXPSMHZ-UHFFFAOYSA-N

Cite this record

CBID:89031 http://www.chembase.cn/molecule-89031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-5-bromopyridine-3-sulfonic acid
IUPAC Traditional name
6-amino-5-bromopyridine-3-sulfonic acid
Synonyms
2-Amino-3-bromo-5-sulphopyridine
6-Amino-5-bromopyridine-3-sulphonic acid
6-Amino-5-bromo-3-pyridinesulfonic Acid
Pyridin-2-amino-3-bromo-5-sulfonic Acid
2-Amino-3-bromopyridine-5-sulfonic Acid
CAS Number
247582-62-3
MDL Number
MFCD03085772
PubChem SID
162075917
PubChem CID
1580618

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1580618 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -4.6811624  H Acceptors
H Donor LogD (pH = 5.5) -1.91138 
LogD (pH = 7.4) -1.9057083  Log P -2.1959093 
Molar Refractivity 47.1603 cm3 Polarizability 18.391703 Å3
Polar Surface Area 93.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Sparingly soluble in DMSO and Water expand Show data source
Apperance
Off-White to Tan Solid expand Show data source
Melting Point
>300°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Corrosive expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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