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387350-63-2 molecular structure
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2-methyl-1,6-naphthyridine-3-carboxylic acid

ChemBase ID: 10189
Molecular Formular: C10H8N2O2
Molecular Mass: 188.18272
Monoisotopic Mass: 188.05857751
SMILES and InChIs

SMILES:
n1ccc2c(c1)cc(c(n2)C)C(=O)O
Canonical SMILES:
OC(=O)c1cc2cnccc2nc1C
InChI:
InChI=1S/C10H8N2O2/c1-6-8(10(13)14)4-7-5-11-3-2-9(7)12-6/h2-5H,1H3,(H,13,14)
InChIKey:
QPJMZENOEJWDKD-UHFFFAOYSA-N

Cite this record

CBID:10189 http://www.chembase.cn/molecule-10189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1,6-naphthyridine-3-carboxylic acid
IUPAC Traditional name
2-methyl-1,6-naphthyridine-3-carboxylic acid
Synonyms
2-Methyl-1,6-naphthyridine-3-carboxylic acid
3-Carboxy-2-methyl-1,6-naphthyridine
2-Methyl-1,6-diazanaphthalene-3-carboxylic acid
CAS Number
387350-63-2
MDL Number
MFCD00202955
PubChem SID
160973496
PubChem CID
2736907

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4712887  H Acceptors
H Donor LogD (pH = 5.5) -1.1728497 
LogD (pH = 7.4) -2.6250236  Log P -0.19987573 
Molar Refractivity 49.6701 cm3 Polarizability 20.133432 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
267-269°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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