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61718-82-9 molecular structure
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(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 and InChIs

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

Cite this record

CBID:155774 http://www.chembase.cn/molecule-155774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
61718-82-9
MDL Number
MFCD00269809
PubChem SID
162249912
24278162
PubChem CID
21958071

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21958071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.14645693  LogD (pH = 7.4) 1.0475725 
Log P 2.7953196  Molar Refractivity 79.1971 cm3
Polarizability 29.756128 Å3 Polar Surface Area 56.84 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble expand Show data source
Apperance
solid expand Show data source
Hydrophobicity(logP)
3.025 expand Show data source
RTECS
SA9230000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
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) expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C15H21F3N2O2 · C4H4O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F2802 external link
Biochem/physiol Actions
Selective serotonin reuptake inhibitor; antidepressant.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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