Home > Compound List > Compound details
923852-07-7 molecular structure
click picture or here to close

5-bromo-3-methoxy-2-(pyridin-4-ylmethoxy)benzoic acid

ChemBase ID: 279814
Molecular Formular: C14H12BrNO4
Molecular Mass: 338.15338
Monoisotopic Mass: 336.99496987
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)Br)OC)OCc1ccncc1)C(=O)O
Canonical SMILES:
COc1cc(Br)cc(c1OCc1ccncc1)C(=O)O
InChI:
InChI=1S/C14H12BrNO4/c1-19-12-7-10(15)6-11(14(17)18)13(12)20-8-9-2-4-16-5-3-9/h2-7H,8H2,1H3,(H,17,18)
InChIKey:
RZISBENJZZKLMB-UHFFFAOYSA-N

Cite this record

CBID:279814 http://www.chembase.cn/molecule-279814.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-methoxy-2-(pyridin-4-ylmethoxy)benzoic acid
IUPAC Traditional name
5-bromo-3-methoxy-2-(pyridin-4-ylmethoxy)benzoic acid
Synonyms
5-bromo-3-methoxy-2-(pyridin-4-ylmethoxy)benzoic acid
CAS Number
923852-07-7
MDL Number
MFCD08444933
PubChem SID
164335724
PubChem CID
16228366

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16228366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3108354  H Acceptors
H Donor LogD (pH = 5.5) 0.8879064 
LogD (pH = 7.4) -0.6193076  Log P 1.4828329 
Molar Refractivity 76.3191 cm3 Polarizability 29.28951 Å3
Polar Surface Area 68.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.387 expand Show data source
Purity
95% expand Show data source
95+% 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