10,10-Bis(4-pyridinylmethyl)-9(10H)-anthracenone
Basic information
- CAS
122955-42-4- Standard SMILES
O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc21- InChIKey
KHJFBUUFMUBONL-UHFFFAOYSA-N- Molecular formula
- C26H20N2O
- Average molar mass
- 376.4 g/mol
- Monoisotopic mass
- 376.15756327
Overview
XE991 is a member of anthracenes.
Names & identifiers
- Preferred name
- 10,10-Bis(4-pyridinylmethyl)-9(10H)-anthracenone
- IUPAC
- 10,10-bis(pyridin-4-ylmethyl)anthracen-9-one
- English name
- 10,10-Bis(4-pyridinylmethyl)-9(10H)-anthracenone dihydrochloride
- Molecular formula
- C26H20N2O
- Molecular weight
- 376.45
Names & synonyms
XE-991XE 99110,10-bis(4-pyridinylmethyl)-9(10H)-anthracenoneDR 960418XE 991, anthracenoneXE991 cpdRefChem:436919XE991122955-42-410,10-bis(pyridin-4-ylmethyl)anthracen-9-one10,10-bis(pyridin-4-ylmethyl)anthracen-9(10H)-oneLS-190926
Show more names
XE9912HClXE991, 10 mM in DMSOXE 991 DIHYDROCHLORIDE10-bis(4-Pyridinylmethyl)-9(10H)-anthracenone dihydrochloride10,10-Bis(4-pyridinylmethyl)-9(10H)-anthracenone dihydrochloride
Tocris-20009(10H)-Anthracenone, 10,10-bis(4-pyridinylmethyl)-CHEMBL342375CHEBI:35046NCGC00025339-0110,10-bis(4-pyridylmethyl)anthracen-9-ones2967SR-01000597960-1
Database identifiers
- CAS
122955-42-4- PubChem CID
- 656732
- ChEMBL
CHEMBL342375- ChEBI
CHEBI:35046- EC Number
- 687-389-6
- Nikkaji
- J960.507J
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 42.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 515
Physicochemical properties
- Melting point
- 231 · 231-232 °C
- Boiling point
- 585 · 585.0±38.0 °C(Predicted)
- Density
- 1.238 · 1.238±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 20 mg/mL · DMSO: >20mg/mL
- form
- solid
- pka
- 6.08 · 6.08±0.10(Predicted)
- color
- white to beige
- Water Solubility
- Soluble in water (100mM)
- 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
- SMILES
- O=C1c2ccccc2C(Cc3ccncc3)(Cc4ccncc4)c5ccccc15
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- RTECS
- 1530000 · CB1530000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- rtecs
- CB1530000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesXE-991 has been used as a KCNQ (Kv7.2/7.3) inhibitor to examine whether M-current inhibition affects oxytocin receptor (TGOT) mediated depolarization. It has also been used as an KCNQ inhibitor to study the ionic mechanism responsible for the overshoot/undershoot in membrane potential in mouse cholinergic interneurons (ChIs) in the presence of tetrodotoxin (TTX).
Suppliers
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Related reactions
1 records
Compound notes
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