2,3,4-trimethoxyaniline

• ChemBase ID: 266003
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1(c(c(ccc1N)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)N
• InChI: InChI=1S/C9H13NO3/c1-11-7-5-4-6(10)8(12-2)9(7)13-3/h4-5H,10H2,1-3H3
• InChIKey: XRARCMOGDHJTAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trimethoxyaniline
• IUPAC Traditional name: 2,3,4-trimethoxyaniline
• Synonyms: 2,3,4-trimethoxyaniline

Database IDs

• MDL Number: MFCD00017167
• PubChem SID: 164321913
• PubChem CID: 15455622

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5991773
• LogD (pH = 7.4): 0.67031837
• Log P: 0.6713061
• Molar Refractivity: 50.148 cm^3
• Polarizability: 19.041536 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.475

Product Information

• Purity: 95%