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219671-80-4 molecular structure
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4-(6-methoxypyridin-3-yl)benzoic acid

ChemBase ID: 292106
Molecular Formular: C13H11NO3
Molecular Mass: 229.23134
Monoisotopic Mass: 229.07389322
SMILES and InChIs

SMILES:
O=C(O)c1ccc(c2ccc(OC)nc2)cc1
Canonical SMILES:
COc1ccc(cn1)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C13H11NO3/c1-17-12-7-6-11(8-14-12)9-2-4-10(5-3-9)13(15)16/h2-8H,1H3,(H,15,16)
InChIKey:
XFWSADQKNXINOK-UHFFFAOYSA-N

Cite this record

CBID:292106 http://www.chembase.cn/molecule-292106.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(6-methoxypyridin-3-yl)benzoic acid
IUPAC Traditional name
4-(6-methoxypyridin-3-yl)benzoic acid
Synonyms
4-(6-Methoxypyridin-3-yl)benzoic acid
CAS Number
219671-80-4
MDL Number
MFCD06801887
PubChem SID
180677637
PubChem CID
4674259

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239762 Please log in.
Data Source Data ID
PubChem 4674259 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 4.0526247 
H Acceptors H Donor
LogD (pH = 5.5) 1.0257412  LogD (pH = 7.4) -0.638444 
Log P 2.3529885  Molar Refractivity 63.0702 cm3
Polarizability 25.218567 Å3 Polar Surface Area 59.42 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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