tris((2E)-but-2-enedioic acid); bis(1-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidin-2-one)

• ChemBase ID: 103930
• Molecular Formular: C36H48N4O14
• Molecular Mass: 760.78472
• Monoisotopic Mass: 760.31670224
• SMILES: OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.O=C1CCCN1CC#CCN1CCCC1.O=C1CCCN1CC#CCN1CCCC1
• Canonical SMILES: O=C1CCCN1CC#CCN1CCCC1.O=C1CCCN1CC#CCN1CCCC1.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/2C12H18N2O.3C4H4O4/c2*15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;3*5-3(6)1-2-4(7)8/h2*1-2,5-11H2;3*1-2H,(H,5,6)(H,7,8)
• InChIKey: WLYYOFJEBGHKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris((2E)-but-2-enedioic acid); bis(1-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidin-2-one); bis(1-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidin-2-one); tris(but-2-enedioic acid)
• IUPAC Traditional name: tris(fumaric acid); bis(oxotremorine); tris(butenedioic acid); bis(oxotremorine)
• Synonyms: 1-(4-[1-Pyrrolidinyl]-2-butynyl)-2-pyrrolidinone; 1-(4-[1-Pyrrolidinyl]2-butynyl)-2-pyrrolidinone; Oxotremorine sesquifumarate salt; 1-[4-(1-Pyrrolidinyl)-2-butynyl]-2-pyrrolidinone sesquifumarate; OXOTREMORINE SESQUIFUMARATE

Database IDs

• CAS Number: 17360-35-9
• EC Number: 241-388-3
• MDL Number: MFCD00013163
• PubChem SID: 24278614; 162091570
• PubChem CID: 6436473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.077303
• LogD (pH = 7.4): -0.30328524
• Log P: 0.54235274
• Molar Refractivity: 61.2781 cm^3
• Polarizability: 23.010595 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: solid
• Melting Point: 102-105 °C(lit.)

Safety Information

• Storage Condition: 2-8°C, Protect from light
• RTECS: UY6000000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CHRM2(1129)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - O9126

Biochem/physiol Actions
Oxotremorine sesquifumarate salt is a muscarinic acetylcholine receptor agonist with preference for the M2 receptor.