9-amino-1,2,3,4-tetrahydroacridin-1-ol; but-2-enedioic acid

• ChemBase ID: 86740
• Molecular Formular: C17H18N2O5
• Molecular Mass: 330.33522
• Monoisotopic Mass: 330.12157169
• SMILES: n1c2c(c(c3ccccc13)N)C(O)CCC2.OC(=O)/C=C/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)
• InChIKey: NEEKVKZFYBQFGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-amino-1,2,3,4-tetrahydroacridin-1-ol; but-2-enedioic acid
• IUPAC Traditional name: 9-amino-1,2,3,4-tetrahydroacridin-1-ol; butenedioic acid
• Synonyms: 9-Amino-1,2,3,4-tetrahydroacridin-1-ol maleate

Database IDs

• MDL Number: MFCD00069287
• PubChem SID: 162073856
• PubChem CID: 6364836

CALCULATED PROPERTIES

• Acid pKa: 14.237208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3788231
• LogD (pH = 7.4): 0.39972323
• Log P: 1.3973336
• Molar Refractivity: 63.2536 cm^3
• Polarizability: 25.273125 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C

Safety Information

• Storage Warning: Harmful/Irritant/Store at -20°C

DETAILS

Apollo Scientific Ltd - OR2990T

Exhibits biochemical & pharmacological profile similar to THA except that it is far less toxic & lacks measurable liver toxicity in humans.