9-amino-3,3-dimethyl-1,2,3,4-tetrahydroacridin-1-one; butanedioic acid

• ChemBase ID: 181686
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: c12c(c3c(nc1CC(CC2=O)(C)C)cccc3)N.C(=O)(CCC(=O)O)O
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(N)c1c(n2)cccc1.OC(=O)CCC(=O)O
• InChI: InChI=1S/C15H16N2O.C4H6O4/c1-15(2)7-11-13(12(18)8-15)14(16)9-5-3-4-6-10(9)17-11;5-3(6)1-2-4(7)8/h3-6H,7-8H2,1-2H3,(H2,16,17);1-2H2,(H,5,6)(H,7,8)
• InChIKey: QMDHEKPQPUKJHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-amino-3,3-dimethyl-1,2,3,4-tetrahydroacridin-1-one; butanedioic acid
• IUPAC Traditional name: 9-amino-3,3-dimethyl-2,4-dihydroacridin-1-one; succinic acid

Database IDs

• PubChem SID: 164237596
• PubChem CID: 44121229

CALCULATED PROPERTIES

• Acid pKa: 17.294773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6182382
• LogD (pH = 7.4): 2.6491113
• Log P: 2.7208354
• Molar Refractivity: 71.5483 cm^3
• Polarizability: 28.48409 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Succinate
• Classification: Derivatives & analogs of Natural Compounds