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5345-47-1 molecular structure
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2-aminopyridine-3-carboxylic acid

ChemBase ID: 15463
Molecular Formular: C6H6N2O2
Molecular Mass: 138.12404
Monoisotopic Mass: 138.04292744
SMILES and InChIs

SMILES:
c1cnc(c(c1)C(=O)O)N
Canonical SMILES:
OC(=O)c1cccnc1N
InChI:
InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)
InChIKey:
KPIVDNYJNOPGBE-UHFFFAOYSA-N

Cite this record

CBID:15463 http://www.chembase.cn/molecule-15463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-aminopyridine-3-carboxylic acid
IUPAC Traditional name
2-aminopyridine-3-carboxylic acid
Synonyms
2-Amino-3-pyridinecarboxylic Acid
NSC 3049
2-Amino Nicotinic Acid
2-AMINONICOTINIC ACID
2-Aminonicotinic acid
2-Aminopyridine-3-carboxylic acid
2-Aminopyridine-3-carboxylic acid
2-Aminonicotinic acid
2-Aminopyridine-3-carboxylic acid
2-Amino-3-carboxypyridine
2-Aminonicotinic acid 98%
2-氨基吡啶-3-羧酸
2-氨基烟酸
2-氨基吡啶-3-羧酸
2-氨基烟酸
CAS Number
5345-47-1
EC Number
226-296-3
MDL Number
MFCD00006318
Beilstein Number
119031
PubChem SID
24846223
24891144
160978770
PubChem CID
72930

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.572041  H Acceptors
H Donor LogD (pH = 5.5) -0.855012 
LogD (pH = 7.4) -1.4204322  Log P -0.8437882 
Molar Refractivity 36.1712 cm3 Polarizability 12.960042 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
DMSO expand Show data source
Apperance
White to Off-White expand Show data source
Melting Point
>265°C (dec.) expand Show data source
295-297 °C (dec.)(lit.) expand Show data source
296-298°C expand Show data source
300°C expand Show data source
ca 298°C dec. expand Show data source
Storage Condition
Refrigerator 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
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
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (T) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C6H6N2O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05209790 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - A68300 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - A618380 external link
A component of hair dyes.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Barrett, O.J., et al.: ChemBioChem., 7, 1882 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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