2,4,5-trimethoxyaniline

• ChemBase ID: 239508
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1c(c(cc(c1OC)OC)OC)N
• Canonical SMILES: COc1cc(OC)c(cc1OC)N
• InChI: InChI=1S/C9H13NO3/c1-11-7-5-9(13-3)8(12-2)4-6(7)10/h4-5H,10H2,1-3H3
• InChIKey: SXVWPPJHFOCGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethoxyaniline
• IUPAC Traditional name: 2,4,5-trimethoxyaniline
• Synonyms: 2,4,5-trimethoxyaniline

Database IDs

• MDL Number: MFCD03840519
• PubChem SID: 164295418
• PubChem CID: 12410138

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6216013
• LogD (pH = 7.4): 0.67064315
• Log P: 0.6713061
• Molar Refractivity: 50.148 cm^3
• Polarizability: 19.039259 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.825

Product Information

• Purity: 95%