(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine; but-2-enedioic acid

• ChemBase ID: 155774
• Molecular Formular: C19H25F3N2O6
• Molecular Mass: 434.4068096
• Monoisotopic Mass: 434.16647119
• SMILES: COCCCC/C(=N/OCCN)/c1ccc(cc1)C(F)(F)F.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.NCCO/N=C(\c1ccc(cc1)C(F)(F)F)/CCCCOC
• InChI: InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: LFMYNZPAVPMEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine; but-2-enedioic acid
• IUPAC Traditional name: butenedioic acid; luvox
• Synonyms: (E)-5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone-O-(2-aminoethyl)oxime maleate; Fluvoxamine maleate; (2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine; but-2-enedioic acid

Database IDs

• CAS Number: 61718-82-9
• MDL Number: MFCD00269809
• PubChem SID: 162249912; 24278162
• PubChem CID: 21958071

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14645693
• LogD (pH = 7.4): 1.0475725
• Log P: 2.7953196
• Molar Refractivity: 79.1971 cm^3
• Polarizability: 29.756128 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: solid
• Hydrophobicity(logP): 3.025

Safety Information

• RTECS: SA9230000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242), HTR4(3360), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363)

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C15H21F3N2O2 · C4H4O4

DETAILS

Sigma Aldrich - F2802

Biochem/physiol Actions
Selective serotonin reuptake inhibitor; antidepressant.