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88312-64-5 molecular structure
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methyl 2-amino-5-nitropyridine-3-carboxylate

ChemBase ID: 289145
Molecular Formular: C7H7N3O4
Molecular Mass: 197.14818
Monoisotopic Mass: 197.04365572
SMILES and InChIs

SMILES:
O=C(OC)c1c(N)ncc([N+](=O)[O-])c1
Canonical SMILES:
COC(=O)c1cc(cnc1N)[N+](=O)[O-]
InChI:
InChI=1S/C7H7N3O4/c1-14-7(11)5-2-4(10(12)13)3-9-6(5)8/h2-3H,1H3,(H2,8,9)
InChIKey:
OUMPFIBIUJBCAH-UHFFFAOYSA-N

Cite this record

CBID:289145 http://www.chembase.cn/molecule-289145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-5-nitropyridine-3-carboxylate
IUPAC Traditional name
methyl 2-amino-5-nitropyridine-3-carboxylate
Synonyms
Methyl 2-amino-5-nitronicotinate
2-amino-5-nitronicotinic acid methyl ester
CAS Number
88312-64-5
PubChem SID
180674676
PubChem CID
13063488

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13063488 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.489794  H Acceptors
H Donor LogD (pH = 5.5) 1.1145648 
LogD (pH = 7.4) 1.1145661  Log P 1.1145661 
Molar Refractivity 47.2608 cm3 Polarizability 17.061823 Å3
Polar Surface Area 108.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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