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5-{2-[(3-chlorophenyl)methyl]pyrimidin-4-yl}-2-ethoxybenzoic acid

ChemBase ID: 577468
Molecular Formular: C20H17ClN2O3
Molecular Mass: 368.81358
Monoisotopic Mass: 368.09277009
SMILES and InChIs

SMILES:
c1(cc(c2nc(ncc2)Cc2cc(Cl)ccc2)ccc1OCC)C(=O)O
Canonical SMILES:
CCOc1ccc(cc1C(=O)O)c1ccnc(n1)Cc1cccc(c1)Cl
InChI:
InChI=1S/C20H17ClN2O3/c1-2-26-18-7-6-14(12-16(18)20(24)25)17-8-9-22-19(23-17)11-13-4-3-5-15(21)10-13/h3-10,12H,2,11H2,1H3,(H,24,25)
InChIKey:
YMLAKLAFXUWWNW-UHFFFAOYSA-N

Cite this record

CBID:577468 http://www.chembase.cn/molecule-577468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{2-[(3-chlorophenyl)methyl]pyrimidin-4-yl}-2-ethoxybenzoic acid
IUPAC Traditional name
5-{2-[(3-chlorophenyl)methyl]pyrimidin-4-yl}-2-ethoxybenzoic acid
Synonyms
5-[2-(3-chlorobenzyl)pyrimidin-4-yl]-2-ethoxybenzoic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.6145937  H Acceptors
H Donor LogD (pH = 5.5) 2.788893 
LogD (pH = 7.4) 1.3092941  Log P 4.5201683 
Molar Refractivity 100.1056 cm3 Polarizability 39.385857 Å3
Polar Surface Area 72.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.12  LOG S -5.41 
Polar Surface Area 72.31 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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