Home > Compound List > Compound details
917942-73-5 molecular structure
click picture or here to close

2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloropyridine-3-carboxylic acid

ChemBase ID: 799489
Molecular Formular: C14H9BrClNO2
Molecular Mass: 338.58376
Monoisotopic Mass: 336.95051821
SMILES and InChIs

SMILES:
OC(=O)c1cc(cnc1/C=C/c1ccc(cc1)Br)Cl
Canonical SMILES:
Brc1ccc(cc1)/C=C/c1ncc(cc1C(=O)O)Cl
InChI:
InChI=1S/C14H9BrClNO2/c15-10-4-1-9(2-5-10)3-6-13-12(14(18)19)7-11(16)8-17-13/h1-8H,(H,18,19)/b6-3+
InChIKey:
QFUUEHINNXVJNP-ZZXKWVIFSA-N

Cite this record

CBID:799489 http://www.chembase.cn/molecule-799489.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloropyridine-3-carboxylic acid
IUPAC Traditional name
2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloropyridine-3-carboxylic acid
Synonyms
(E)-2-(4-bromostyryl)-5-chloronicotinic acid
CAS Number
917942-73-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14096 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14096 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.692417  H Acceptors
H Donor LogD (pH = 5.5) 2.5412228 
LogD (pH = 7.4) 1.0460653  Log P 4.3594556 
Molar Refractivity 78.5926 cm3 Polarizability 29.662014 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