Home > Compound List > Compound details
113108-86-4 molecular structure
click picture or here to close

(2Z)-but-2-enedioic acid; 9-(benzylamino)-1,2,3,4-tetrahydroacridin-1-ol

ChemBase ID: 161405
Molecular Formular: C24H24N2O5
Molecular Mass: 420.45776
Monoisotopic Mass: 420.16852188
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

Cite this record

CBID:161405 http://www.chembase.cn/molecule-161405.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-but-2-enedioic acid; 9-(benzylamino)-1,2,3,4-tetrahydroacridin-1-ol
IUPAC Traditional name
9-(benzylamino)-1,2,3,4-tetrahydroacridin-1-ol; maleic acid
Synonyms
1,2,3,4-Tetrahydro-9-[(phenylmethyl)amino]-1-acridinol (2Z)-2-Butenedioate
Suronacrine Hydrogen Maleate
Suronacrine Maleate
9-(Benzylamino)-1,2,3,4-tetrahydroacridin-1-ol Maleate
CAS Number
113108-86-4
PubChem SID
162255540
PubChem CID
9953907

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B230000 external link Add to cart
PubChem 9953907 external link
Data Source Data ID Price
TRC
B230000 external link Add to cart Please log in.
Data Source Data ID
PubChem 9953907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.227846  H Acceptors
H Donor LogD (pH = 5.5) 1.6594503 
LogD (pH = 7.4) 2.5405755  Log P 3.4235108 
Molar Refractivity 93.3596 cm3 Polarizability 36.752983 Å3
Polar Surface Area 45.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethanol expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
142-144°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B230000 external link
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

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Shutske, G.M., et al.: J. Med. Chem., 32, 1805 (1989)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle