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7529-20-6 molecular structure
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3-aminopyridine-4-carboxylic acid

ChemBase ID: 36957
Molecular Formular: C6H6N2O2
Molecular Mass: 138.12404
Monoisotopic Mass: 138.04292744
SMILES and InChIs

SMILES:
c1(C(=O)O)c(N)cncc1
Canonical SMILES:
OC(=O)c1ccncc1N
InChI:
InChI=1S/C6H6N2O2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,7H2,(H,9,10)
InChIKey:
FYEQKMAVRYRMBL-UHFFFAOYSA-N

Cite this record

CBID:36957 http://www.chembase.cn/molecule-36957.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-aminopyridine-4-carboxylic acid
IUPAC Traditional name
3-aminopyridine-4-carboxylic acid
Synonyms
3-Amino-4-pyridinecarboxylic Acid
3-Amino-4-picoline
3-Amino Isonicotinic Acid
3-aminopyridine-4-carboxylic acid
3-Aminoisonicotinic acid
3-Aminopyridine-4-carboxylic acid
3-Amino-4-carboxypyridine
3-Aminoisonicotinic acid
3-Aminopyridine-4-carboxylic acid
3-氨基异烟酸
3-氨基吡啶-4-羧酸
CAS Number
7529-20-6
7579-20-6
MDL Number
MFCD00137840
PubChem SID
161000264
PubChem CID
459531

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3780713  H Acceptors
H Donor LogD (pH = 5.5) -0.9587417 
LogD (pH = 7.4) -2.7017367  Log P 0.029902669 
Molar Refractivity 35.8577 cm3 Polarizability 12.960805 Å3
Polar Surface Area 76.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Yellow to Brown Solid expand Show data source
Melting Point
287-291°C expand Show data source
298 - 299 °C expand Show data source
300°C expand Show data source
303-305°C (dec.) expand Show data source
305 - 310°C expand Show data source
305-310 °C expand Show data source
ca 280°C dec. expand Show data source
Hydrophobicity(logP)
0.637 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Purity
> 95% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H6N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 710849 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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