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162254389 molecular structure
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(2Z)-but-2-enedioic acid; 9-amino-1,2,3,4-tetrahydro(1,2,2-2H3)acridin-1-ol

ChemBase ID: 160254
Molecular Formular: C17H18N2O5
Molecular Mass: 330.33522
Monoisotopic Mass: 330.12157169
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c1c(n2)CCCC1O)N.C(=C\C(=O)O)\C(=O)O
Canonical SMILES:
OC1CCCc2c1c(N)c1c(n2)cccc1.OC(=O)/C=C\C(=O)O
InChI:
InChI=1S/C13H14N2O.C4H4O4/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13;5-3(6)1-2-4(7)8/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey:
NEEKVKZFYBQFGT-BTJKTKAUSA-N

Cite this record

CBID:160254 http://www.chembase.cn/molecule-160254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-but-2-enedioic acid; 9-amino-1,2,3,4-tetrahydro(1,2,2-2H3)acridin-1-ol
IUPAC Traditional name
9-amino-3,4-dihydro(1,2,2-2H3)acridin-1-ol; maleic acid
Synonyms
9-Amino-1,2,3,4-tetrahydro-1-acridinol-d3 (2Z)-2-Butenedioate
HP 029-d3
Mentane-d3
P 83-6029A-d3
Velnacrine-d3 Hydrogen Maleate
Velnacrine-d3 Maleate
1-hydroxy tacrine maleate-d3
9-Amino-1,2,3,4-tetrahydroacridin-1-ol-d3 Hydrochloride
PubChem SID
162254389
PubChem CID
71313298

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A629902 external link Add to cart
PubChem 71313298 external link
Data Source Data ID Price
TRC
A629902 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313298 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.237208  H Acceptors
H Donor LogD (pH = 5.5) -0.3788231 
LogD (pH = 7.4) 0.39972323  Log P 1.3973336 
Molar Refractivity 63.2536 cm3 Polarizability 25.274244 Å3
Polar Surface Area 59.14 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

TRC TRC
Toronto Research Chemicals - A629902 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.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Alon, R., et al.: J. Cell Biol., 128, 1243 (1995)
  • • Min, W., et al.: J .Immunol., 159, 3508 (1995)
  • • Lum, A., et al.: J. Biol. Chem., 277, 20660 (1995)
  • • Carvalho, F., et al.: J. Appl. Toxicol., 24, 419 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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