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36052-24-1 molecular structure
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methyl 6-aminopyridine-3-carboxylate

ChemBase ID: 40268
Molecular Formular: C7H8N2O2
Molecular Mass: 152.15062
Monoisotopic Mass: 152.05857751
SMILES and InChIs

SMILES:
c1(C(=O)OC)cnc(cc1)N
Canonical SMILES:
COC(=O)c1ccc(nc1)N
InChI:
InChI=1S/C7H8N2O2/c1-11-7(10)5-2-3-6(8)9-4-5/h2-4H,1H3,(H2,8,9)
InChIKey:
JACPDLJUQLKABC-UHFFFAOYSA-N

Cite this record

CBID:40268 http://www.chembase.cn/molecule-40268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-aminopyridine-3-carboxylate
IUPAC Traditional name
methyl 6-aminopyridine-3-carboxylate
Synonyms
Methyl 6-aminonicotinate
Methyl 6-aminonicotinate
6-Aminopyridine-3-carboxylic Acid Methyl Ester
Methyl 2-Aminopyridine-5-carboxylate
Methyl 6-Aminopyridine-3-carboxylate
Methyl 6-aminopyridine-3-carboxylate
2-Amino-5-(methoxycarbonyl)pyridine
Methyl 6-aminonicotinate 97%
6-Aminonicotinic acid methyl ester
Methyl 6-aminonicotinate
Methyl 2-amino-5-pyridinecarboxylate
Methyl 6-aminopyridine-3-carboxylate
2-氨基-5-吡啶羧酸甲酯
6-氨基烟酸甲酯
CAS Number
36052-24-1
MDL Number
MFCD00797844
PubChem SID
162045031
24883603
PubChem CID
737487

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4299758  LogD (pH = 7.4) 0.52324253 
Log P 0.5245819  Molar Refractivity 40.9403 cm3
Polarizability 15.024121 Å3 Polar Surface Area 65.21 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
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
154-156°C expand Show data source
154-156°C expand Show data source
158 - 160 °C expand Show data source
158-160°C expand Show data source
158-162 °C(lit.) expand Show data source
159-161°C expand Show data source
Storage Condition
Refrigerator 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
26-36 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
>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)
C7H8N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 648736 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - M286855 external link
Used in ointments for treatment of psoriasis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wetterau, J., et al.: Biochim. Biophys Acta, 1345, 136 (1997)
  • • Sorbera, L., et al.: Drugs Future, 25, 1138 (1997)
  • • Robl, J., et al.: J. Med. Chem., 44, 851 (1997)
  • • Theuns, J., et al.: Neurolog. Aging, 25, S85 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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