Home > Compound List > Compound details
521074-77-1 molecular structure
click picture or here to close

6-(4-methylphenyl)pyridine-3-carboxylic acid

ChemBase ID: 811647
Molecular Formular: C13H11NO2
Molecular Mass: 213.23194
Monoisotopic Mass: 213.0789786
SMILES and InChIs

SMILES:
OC(=O)c1ccc(nc1)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)c1ccc(cn1)C(=O)O
InChI:
InChI=1S/C13H11NO2/c1-9-2-4-10(5-3-9)12-7-6-11(8-14-12)13(15)16/h2-8H,1H3,(H,15,16)
InChIKey:
SBZIVZCDYSNVSC-UHFFFAOYSA-N

Cite this record

CBID:811647 http://www.chembase.cn/molecule-811647.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-methylphenyl)pyridine-3-carboxylic acid
IUPAC Traditional name
6-(4-methylphenyl)pyridine-3-carboxylic acid
Synonyms
6-(4-METHYLPHENYL)NICOTINIC ACID
CAS Number
521074-77-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31074 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31074 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9469092  H Acceptors
H Donor LogD (pH = 5.5) 1.2006326 
LogD (pH = 7.4) -0.32687312  Log P 2.5968554 
Molar Refractivity 60.9627 cm3 Polarizability 24.483156 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

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