3,4,5-trimethoxyaniline

• ChemBase ID: 91492
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)N
• InChI: InChI=1S/C9H13NO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,10H2,1-3H3
• InChIKey: XEFRNCLPPFDWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxyaniline
• IUPAC Traditional name: 3,4,5-trimethoxyaniline
• Synonyms: 3,4,5-Trimethoxyaniline 98%; 3,4,5-TRIMETHOXYANILINE; 3,4,5-Trimethoxyaniline; 3,4,5-Trimethoxybenzenamine; 3,4,5-Trimethoxyphenylamine; 3,4,5-Tris(methyloxy)aniline; NSC 37006; [3,4,5-Tris(methyloxy)phenyl]amine; 3,4,5-三甲氧基苯胺

Database IDs

• CAS Number: 24313-88-0
• EC Number: 246-154-4
• MDL Number: MFCD00008393
• Beilstein Number: 642919
• PubChem SID: 162078191; 24900408
• PubChem CID: 32285

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6464224
• LogD (pH = 7.4): 0.6709837
• Log P: 0.6713061
• Molar Refractivity: 50.148 cm^3
• Polarizability: 19.040607 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112 °C; 110-113 °C(lit.); 110-113°C; 110-114°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 37/38
• Safety Statements: 22-24; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H335; H331-H302-H312
• GHS Precautionary statements: P261; P261-P280-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 97%; 98%; 98+%
• Grade: purum
• Linear Formula: (CH3O)3C6H2NH2

DETAILS

MP Biomedicals - 05219465

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T68209

Packaging
10, 25 g in glass bottle

Toronto Research Chemicals - T795670

A tri-substituted aniline derivative with sympatholytic activity. It is used in the preparation of a novel class of anticancer agents.

REFERENCES

• Iwasawa, Y. et al.: Jap. J. Pharmacol., 25, 525 (1975)
• Hsieh, C. et al.: Molecules, 16, 2274 (1975)