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31676-66-1 molecular structure
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6-(4-chlorophenyl)pyridine-3-carboxylic acid

ChemBase ID: 811642
Molecular Formular: C12H8ClNO2
Molecular Mass: 233.65042
Monoisotopic Mass: 233.02435618
SMILES and InChIs

SMILES:
n1cc(ccc1c1ccc(cc1)Cl)C(=O)O
Canonical SMILES:
Clc1ccc(cc1)c1ccc(cn1)C(=O)O
InChI:
InChI=1S/C12H8ClNO2/c13-10-4-1-8(2-5-10)11-6-3-9(7-14-11)12(15)16/h1-7H,(H,15,16)
InChIKey:
WAPOIXVQQDLMPP-UHFFFAOYSA-N

Cite this record

CBID:811642 http://www.chembase.cn/molecule-811642.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-chlorophenyl)pyridine-3-carboxylic acid
IUPAC Traditional name
6-(4-chlorophenyl)pyridine-3-carboxylic acid
Synonyms
6-(4-CHLOROPHENYL)PYRIDINE-3-CARBOXYLIC ACID
CAS Number
31676-66-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31069 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31069 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.920703  H Acceptors
H Donor LogD (pH = 5.5) 1.2905171 
LogD (pH = 7.4) -0.23686336  Log P 2.7198076 
Molar Refractivity 60.7263 cm3 Polarizability 24.565369 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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