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(2Z)-but-2-enedioic acid; 9-(benzylamino)-1,2,3,4-tetrahydroacridin-1-ol
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ChemBase ID:
161405
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Molecular Formular:
C24H24N2O5
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Molecular Mass:
420.45776
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Monoisotopic Mass:
420.16852188
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SMILES and InChIs
SMILES:
c1ccc2c(c1)c(c1c(n2)CCCC1O)NCc1ccccc1.C(=C\C(=O)O)\C(=O)O
Canonical SMILES:
OC1CCCc2c1c(NCc1ccccc1)c1c(n2)cccc1.OC(=O)/C=C\C(=O)O
InChI:
InChI=1S/C20H20N2O.C4H4O4/c23-18-12-6-11-17-19(18)20(15-9-4-5-10-16(15)22-17)21-13-14-7-2-1-3-8-14;5-3(6)1-2-4(7)8/h1-5,7-10,18,23H,6,11-13H2,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey:
JRQSVNSUJOFXHC-BTJKTKAUSA-N
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Cite this record
CBID:161405 http://www.chembase.cn/molecule-161405.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2Z)-but-2-enedioic acid; 9-(benzylamino)-1,2,3,4-tetrahydroacridin-1-ol
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IUPAC Traditional name
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9-(benzylamino)-1,2,3,4-tetrahydroacridin-1-ol; maleic acid
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Synonyms
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1,2,3,4-Tetrahydro-9-[(phenylmethyl)amino]-1-acridinol (2Z)-2-Butenedioate
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Suronacrine Hydrogen Maleate
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Suronacrine Maleate
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9-(Benzylamino)-1,2,3,4-tetrahydroacridin-1-ol Maleate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.227846
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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1.6594503
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LogD (pH = 7.4)
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2.5405755
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Log P
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3.4235108
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Molar Refractivity
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93.3596 cm3
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Polarizability
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36.752983 Å3
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Polar Surface Area
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45.15 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
B230000
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A potential Alzheimer's Disease therapeutic of low toxicity. Exhibits biochemical and pharmacological profile similar to THA except that it is far less toxic and without measurable liver toxicity in humans. Also showed potent in vitro inhibition of th |
PATENTS
PATENTS
PubChem Patent
Google Patent