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57842-10-1 molecular structure
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3-iodopyridine-4-carboxylic acid

ChemBase ID: 64573
Molecular Formular: C6H4INO2
Molecular Mass: 249.00593
Monoisotopic Mass: 248.92867637
SMILES and InChIs

SMILES:
c1(C(=O)O)c(I)cncc1
Canonical SMILES:
OC(=O)c1ccncc1I
InChI:
InChI=1S/C6H4INO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey:
MJSNRTLYWDXHAQ-UHFFFAOYSA-N

Cite this record

CBID:64573 http://www.chembase.cn/molecule-64573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-iodopyridine-4-carboxylic acid
IUPAC Traditional name
3-iodopyridine-4-carboxylic acid
Synonyms
3-Iodopyridine-4-carboxylic acid
4-Carboxy-3-iodopyridine
3-Iodoisonicotinic acid
3-Iodo-4-pyridinecarboxylic acid
3-Iodo-isonicotinic acid
3-iodopyridine-4-carboxylic acid
CAS Number
57842-10-1
MDL Number
MFCD01646072
PubChem SID
162030312
PubChem CID
619275

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5132139  H Acceptors
H Donor LogD (pH = 5.5) -0.64245987 
LogD (pH = 7.4) -2.0310447  Log P 1.3421007 
Molar Refractivity 44.5198 cm3 Polarizability 17.213436 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
241-243°C expand Show data source
Hydrophobicity(logP)
1.255 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source
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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