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750-90-3 molecular structure
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2-hydroxybenzoic acid; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol

ChemBase ID: 111024
Molecular Formular: C27H30N2O5
Molecular Mass: 462.5375
Monoisotopic Mass: 462.21547207
SMILES and InChIs

SMILES:
COc1cc2c(ccnc2cc1)C(O)C1CC2CCN1CC2C=C.OC(=O)c1ccccc1O
Canonical SMILES:
OC(=O)c1ccccc1O.C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O
InChI:
InChI=1S/C20H24N2O2.C7H6O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;8-6-4-2-1-3-5(6)7(9)10/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-4,8H,(H,9,10)
InChIKey:
MAYUSTFJKJSJNC-UHFFFAOYSA-N

Cite this record

CBID:111024 http://www.chembase.cn/molecule-111024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxybenzoic acid; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol
IUPAC Traditional name
salicyclic acid quinidine, dihydrate
Synonyms
QUININE SALICYLATE
CAS Number
750-90-3
EC Number
212-027-7
PubChem SID
162097059
PubChem CID
24213261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05217455 external link Add to cart Please log in.
Data Source Data ID
PubChem 24213261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.892048  H Acceptors
H Donor LogD (pH = 5.5) -0.7213722 
LogD (pH = 7.4) 0.863951  Log P 2.513464 
Molar Refractivity 94.693596 cm3 Polarizability 38.350784 Å3
Polar Surface Area 45.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05217455 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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