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7418-65-7 molecular structure
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4-aminopyridine-3-carboxylic acid

ChemBase ID: 16317
Molecular Formular: C6H6N2O2
Molecular Mass: 138.12404
Monoisotopic Mass: 138.04292744
SMILES and InChIs

SMILES:
C(=O)(c1c(ccnc1)N)O
Canonical SMILES:
OC(=O)c1cnccc1N
InChI:
InChI=1S/C6H6N2O2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H2,7,8)(H,9,10)
InChIKey:
IASBMUIXBJNMDW-UHFFFAOYSA-N

Cite this record

CBID:16317 http://www.chembase.cn/molecule-16317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-aminopyridine-3-carboxylic acid
IUPAC Traditional name
4-aminopyridine-3-carboxylic acid
Synonyms
4-Amino-3-pyridinecarboxylic acid
4-Amino-nicotinic acid
4-Aminonicotinic acid 99%
4-Aminopyridine-3-carboxylic acid
4-Aminonicotinic acid
4-aminopyridine-3-carboxylic acid
4-Aminonicotinic acid
4-Amino-nicotinic acid
4-氨基吡啶-3-羧酸
4-氨基烟酸
CAS Number
7418-65-7
MDL Number
MFCD00234183
PubChem SID
160979624
24847244
PubChem CID
319979

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8032649  H Acceptors
H Donor LogD (pH = 5.5) -0.97986066 
LogD (pH = 7.4) -0.9914118  Log P -0.98058 
Molar Refractivity 35.8577 cm3 Polarizability 12.9561405 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)
Melting Point
>300°C expand Show data source
>300°C expand Show data source
307-312 °C expand Show data source
344 - 346°C expand Show data source
Partition Coefficient
-0.324 expand Show data source
Hydrophobicity(logP)
0.637 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Impurities
≤1.0% water expand Show data source
Empirical Formula (Hill Notation)
C6H6N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 11585 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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