Home > Compound List > Compound details
147779-25-7 molecular structure
click picture or here to close

2-benzoylpyridine-3-carboxylic acid

ChemBase ID: 813515
Molecular Formular: C13H9NO3
Molecular Mass: 227.21546
Monoisotopic Mass: 227.05824315
SMILES and InChIs

SMILES:
OC(=O)c1cccnc1C(=O)c1ccccc1
Canonical SMILES:
OC(=O)c1cccnc1C(=O)c1ccccc1
InChI:
InChI=1S/C13H9NO3/c15-12(9-5-2-1-3-6-9)11-10(13(16)17)7-4-8-14-11/h1-8H,(H,16,17)
InChIKey:
CUADCEFWXFDKEK-UHFFFAOYSA-N

Cite this record

CBID:813515 http://www.chembase.cn/molecule-813515.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzoylpyridine-3-carboxylic acid
IUPAC Traditional name
2-benzoylpyridine-3-carboxylic acid
Synonyms
2-BENZOYLNICOTINIC ACID
CAS Number
147779-25-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35226 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35226 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8095264  H Acceptors
H Donor LogD (pH = 5.5) 0.56108606 
LogD (pH = 7.4) -1.0016351  Log P 2.2583597 
Molar Refractivity 61.3608 cm3 Polarizability 23.417967 Å3
Polar Surface Area 67.26 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