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65515-33-5 molecular structure
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6-chloro-2-methoxypyridine-3-carboxylic acid

ChemBase ID: 58890
Molecular Formular: C7H6ClNO3
Molecular Mass: 187.58044
Monoisotopic Mass: 187.00362074
SMILES and InChIs

SMILES:
c1(c(nc(cc1)Cl)OC)C(=O)O
Canonical SMILES:
COc1nc(Cl)ccc1C(=O)O
InChI:
InChI=1S/C7H6ClNO3/c1-12-6-4(7(10)11)2-3-5(8)9-6/h2-3H,1H3,(H,10,11)
InChIKey:
BWEDPOXJDWAJGX-UHFFFAOYSA-N

Cite this record

CBID:58890 http://www.chembase.cn/molecule-58890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2-methoxypyridine-3-carboxylic acid
IUPAC Traditional name
6-chloro-2-methoxypyridine-3-carboxylic acid
Synonyms
6-Chloro-2-methoxypyridine-3-carboxylic acid
6-chloro-2-methoxynicotinic acid
CAS Number
65515-33-5
MDL Number
MFCD11847277
PubChem SID
162063653
PubChem CID
20328805

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20328805 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.44656  H Acceptors
H Donor LogD (pH = 5.5) 0.58537555 
LogD (pH = 7.4) -1.1775163  Log P 1.6741644 
Molar Refractivity 43.8001 cm3 Polarizability 16.378218 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
170 - 172 °C expand Show data source
170-172°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
Purity
>97% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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