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82817-65-0 molecular structure
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5-acetamidopyridine-3-carboxylic acid

ChemBase ID: 92738
Molecular Formular: C8H8N2O3
Molecular Mass: 180.16072
Monoisotopic Mass: 180.05349213
SMILES and InChIs

SMILES:
n1cc(cc(c1)NC(=O)C)C(=O)O
Canonical SMILES:
CC(=O)Nc1cncc(c1)C(=O)O
InChI:
InChI=1S/C8H8N2O3/c1-5(11)10-7-2-6(8(12)13)3-9-4-7/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey:
KMRQIJRSLWWZAM-UHFFFAOYSA-N

Cite this record

CBID:92738 http://www.chembase.cn/molecule-92738.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-acetamidopyridine-3-carboxylic acid
IUPAC Traditional name
5-acetamidopyridine-3-carboxylic acid
Synonyms
5-ACETAMIDONICOTINIC ACID
5-Acetamidopyridine-3-carboxylic acid
5-Acetamidonicotinic acid 98%
CAS Number
82817-65-0
MDL Number
MFCD04115723
PubChem SID
162079436
PubChem CID
354633

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 354633 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8411741  H Acceptors
H Donor LogD (pH = 5.5) -2.1386757 
LogD (pH = 7.4) -3.6497486  Log P -0.605558 
Molar Refractivity 46.0203 cm3 Polarizability 16.733309 Å3
Polar Surface Area 79.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
292-294°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
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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