bis(4-(3-{[2-(dimethylamino)ethoxy]imino}-3-(2-fluorophenyl)prop-1-en-1-yl)phenol); but-2-enedioic acid

• ChemBase ID: 154823
• Molecular Formular: C42H46F2N4O8
• Molecular Mass: 772.8334464
• Monoisotopic Mass: 772.32837089
• SMILES: CN(CCO/N=C(\c1c(cccc1)F)/C=C/c1ccc(cc1)O)C.CN(CCO/N=C(\c1c(cccc1)F)/C=C/c1ccc(cc1)O)C.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.CN(CCO/N=C(\c1ccccc1F)/C=C/c1ccc(cc1)O)C.CN(CCO/N=C(\c1ccccc1F)/C=C/c1ccc(cc1)O)C
• InChI: InChI=1S/2C19H21FN2O2.C4H4O4/c2*1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15;5-3(6)1-2-4(7)8/h2*3-12,23H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: RNLKLYQQDLHHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-(3-{[2-(dimethylamino)ethoxy]imino}-3-(2-fluorophenyl)prop-1-en-1-yl)phenol); but-2-enedioic acid
• IUPAC Traditional name: bis(4-(3-{[2-(dimethylamino)ethoxy]imino}-3-(2-fluorophenyl)prop-1-en-1-yl)phenol); butenedioic acid
• Synonyms: 4-((3Z)-3-(2-Dimethylaminoethyl)oxyimino-3-(2-fluorophenyl)propen-1-yl)phenol hemifumarate salt; Eplivanserin hemifumarate salt; SR-46349B; SR-46349 hemifumarate salt

Database IDs

• CAS Number: 130580-02-8
• MDL Number: MFCD12546335
• PubChem SID: 162248961
• PubChem CID: 9897041

CALCULATED PROPERTIES

• Acid pKa: 9.483189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5647945
• LogD (pH = 7.4): 3.3338995
• Log P: 3.9545567
• Molar Refractivity: 95.3974 cm^3
• Polarizability: 35.829384 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL
• Apperance: white to off-white powder

Safety Information

• Storage Condition: protect from light
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H21FN2O2 · 0.5 C4H4O4

DETAILS

Sigma Aldrich - S7201

Biochem/physiol Actions
ASTAR (Antagonist of Serotonin 5HT2A Receptors).