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870997-81-2 molecular structure
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3-amino-2-methoxypyridine-4-carboxylic acid

ChemBase ID: 65714
Molecular Formular: C7H8N2O3
Molecular Mass: 168.15002
Monoisotopic Mass: 168.05349213
SMILES and InChIs

SMILES:
c1cnc(c(c1C(=O)O)N)OC
Canonical SMILES:
COc1nccc(c1N)C(=O)O
InChI:
InChI=1S/C7H8N2O3/c1-12-6-5(8)4(7(10)11)2-3-9-6/h2-3H,8H2,1H3,(H,10,11)
InChIKey:
ABVDQGNEDSKBLA-UHFFFAOYSA-N

Cite this record

CBID:65714 http://www.chembase.cn/molecule-65714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2-methoxypyridine-4-carboxylic acid
IUPAC Traditional name
3-amino-2-methoxypyridine-4-carboxylic acid
Synonyms
3-Amino-2-methoxy-4-pyridinecarboxylic acid
3-Amino-2-methoxyisonicotinic acid
CAS Number
870997-81-2
MDL Number
MFCD18262266
PubChem SID
162031453
PubChem CID
53634618

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53634618 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2369323  H Acceptors
H Donor LogD (pH = 5.5) -0.61308813 
LogD (pH = 7.4) -2.3371902  Log P 0.67101663 
Molar Refractivity 42.6344 cm3 Polarizability 15.52348 Å3
Polar Surface Area 85.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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