2-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]butanedioic acid

• ChemBase ID: 226137
• Molecular Formular: C18H19NO5S
• Molecular Mass: 361.41216
• Monoisotopic Mass: 361.09839371
• SMILES: c1(c2c(nc3c1CCCC3)ccc(c2)OC)SC(CC(=O)O)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(SC(C(=O)O)CC(=O)O)c1c(n2)CCCC1
• InChI: InChI=1S/C18H19NO5S/c1-24-10-6-7-14-12(8-10)17(11-4-2-3-5-13(11)19-14)25-15(18(22)23)9-16(20)21/h6-8,15H,2-5,9H2,1H3,(H,20,21)(H,22,23)
• InChIKey: XPWFFBBZDNVONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]butanedioic acid
• IUPAC Traditional name: 2-[(2-methoxy-5,6,7,8-tetrahydroacridin-9-yl)sulfanyl]butanedioic acid

Database IDs

• PubChem SID: 164282047
• PubChem CID: 71692110

CALCULATED PROPERTIES

• Acid pKa: 3.6654866
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7814876
• LogD (pH = 7.4): -2.3048766
• Log P: 1.4656663
• Molar Refractivity: 93.0213 cm^3
• Polarizability: 37.393208 Å^3
• Polar Surface Area: 96.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds