4-{[4-(dimethylamino)phenyl](2H5)benzyl}-N,N-dimethylaniline

• ChemBase ID: 136689
• Molecular Formular: C23H26N2
• Molecular Mass: 330.46594
• Monoisotopic Mass: 330.20959884
• SMILES: c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C
• InChI: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3
• InChIKey: WZKXBGJNNCGHIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(dimethylamino)phenyl](^2H₅)benzyl}-N,N-dimethylaniline
• IUPAC Traditional name: 4-{[4-(dimethylamino)phenyl](^2H₅)benzyl}-N,N-dimethylaniline
• Synonyms: LMG-D5; Bis-(4-dimethylaminophenyl)phenyl-d5-methane; Leucomalachite Green-d5; 4,4'-(Phenylmethylene)bis[N,N-dimethylbenzenamine; 4,4'-Bis(dimethylamino)triphenylmethane; Bis(p-dimethylaminophenyl)phenylmethane; Malachite Green Leuco; NSC 36379; p,p'-Benzylidenebis(N,N-dimethylaniline); Leuco Malachite Green-d5; 双-(4-二甲氨基苯基)苯基-d5-甲烷; 隐色孔雀绿-d5

Database IDs

• CAS Number: 947601-82-3; 941601-82-3
• MDL Number: MFCD06656251
• PubChem SID: 162230959; 24861000
• PubChem CID: 16212233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.518484
• LogD (pH = 7.4): 5.6993747
• Log P: 5.7019506
• Molar Refractivity: 109.296 cm^3
• Polarizability: 41.053944 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97% (CP)
• Grade: analytical standard
• Isotopic Purity: 97 atom % D
• Linear Formula: C6D5CH[C6H4N(CH3)2]2

DETAILS

Sigma Aldrich - 677663

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - L330302

A labelled metabolite of Malachite Green in seafood products. A labelled triphenylmethane dye with fungicidal and limited antiseptic activity. The term Malachine green applies to the oxalate as well as the chloride. Harmful if swallowed. Avoid release to

REFERENCES

• Carter, S.G., et al.: J. Biochem. Biophys. Methods, 7, 7 (1982)
• Saikan, S., et al.: J. Chem. Phys., 79, 4154 (1982)
• Clemmensen, S., et al.: Arch. Toxicol., 56, 43 (1982)