Home > Compound List > Compound details
716362-10-6 molecular structure
click picture or here to close

6-chloro-4-methoxypyridine-3-carboxylic acid

ChemBase ID: 45113
Molecular Formular: C7H6ClNO3
Molecular Mass: 187.58044
Monoisotopic Mass: 187.00362074
SMILES and InChIs

SMILES:
c1(c(cc(nc1)Cl)OC)C(=O)O
Canonical SMILES:
COc1cc(Cl)ncc1C(=O)O
InChI:
InChI=1S/C7H6ClNO3/c1-12-5-2-6(8)9-3-4(5)7(10)11/h2-3H,1H3,(H,10,11)
InChIKey:
DFXUFJAAXAJWSA-UHFFFAOYSA-N

Cite this record

CBID:45113 http://www.chembase.cn/molecule-45113.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-4-methoxypyridine-3-carboxylic acid
IUPAC Traditional name
6-chloro-4-methoxypyridine-3-carboxylic acid
Synonyms
6-Chloro-4-methoxy-3-pyridinecarboxylic Acid
6-Chloro-4-methoxy Nicotinic Acid
6-Chloro-4-methoxynicotinic acid
CAS Number
716362-10-6
MDL Number
MFCD10000638
PubChem SID
162049876
PubChem CID
45480411

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.447529  H Acceptors
H Donor LogD (pH = 5.5) -0.009251126 
LogD (pH = 7.4) -1.772046  Log P 1.0797069 
Molar Refractivity 43.4866 cm3 Polarizability 16.37306 Å3
Polar Surface Area 59.42 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
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C368730 external link
Used for preparation of benzimidazolylazabicyclooctylethylpiperidines as Ccr5 antagonists for the treatment of HIV infection.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle