10,10-bis(pyridin-4-ylmethyl)-9,10-dihydroanthracen-9-one

• ChemBase ID: 154548
• Molecular Formular: C26H20N2O
• Molecular Mass: 376.4498
• Monoisotopic Mass: 376.15756327
• SMILES: c1ccc2c(c1)C(=O)c1ccccc1C2(Cc1ccncc1)Cc1ccncc1
• Canonical SMILES: O=C1c2ccccc2C(c2c1cccc2)(Cc1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2
• InChIKey: KHJFBUUFMUBONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,10-bis(pyridin-4-ylmethyl)-9,10-dihydroanthracen-9-one
• IUPAC Traditional name: 10,10-bis(pyridin-4-ylmethyl)anthracen-9-one
• Synonyms: 10,10-bis(4-pyridinylmethyl)-9(10H)-anthracenone; XE-991

Database IDs

• CAS Number: 122955-42-4
• MDL Number: MFCD05662331
• PubChem SID: 162248686
• PubChem CID: 656732

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3642325
• LogD (pH = 7.4): 4.850447
• Log P: 4.859614
• Molar Refractivity: 124.909 cm^3
• Polarizability: 43.9771 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: white to beige

Safety Information

• RTECS: CB1530000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H20N2O

DETAILS

Sigma Aldrich - X2254

Biochem/physiol Actions
XE-991 is a KCNQ channel blocker; which is more potent than linopiridine (Cat. No. L-134).