methyl 2-amino-3,4,5-trimethoxybenzoate

• ChemBase ID: 58917
• Molecular Formular: C11H15NO5
• Molecular Mass: 241.2405
• Monoisotopic Mass: 241.09502259
• SMILES: c1(c(c(c(c(c1)C(=O)OC)N)OC)OC)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(c(c1N)OC)OC
• InChI: InChI=1S/C11H15NO5/c1-14-7-5-6(11(13)17-4)8(12)10(16-3)9(7)15-2/h5H,12H2,1-4H3
• InChIKey: UPVUQELOASQBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3,4,5-trimethoxybenzoate
• IUPAC Traditional name: methyl 2-amino-3,4,5-trimethoxybenzoate
• Synonyms: Methyl 2-amino-3,4,5-trimethoxybenzoate; Methyl 3,4,5-trimethoxyanthranilate; 3,4,5-三甲氧基邻氨基苯甲酸甲酯

Database IDs

• CAS Number: 5035-82-5
• EC Number: 225-728-8
• MDL Number: MFCD00008426
• PubChem SID: 162063680; 24852924
• PubChem CID: 78735

CALCULATED PROPERTIES

• Acid pKa: 17.92654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.324086
• LogD (pH = 7.4): 1.3247743
• Log P: 1.3247831
• Molar Refractivity: 62.1733 cm^3
• Polarizability: 23.529213 Å^3
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 45°C; 44-45 °C(lit.)
• Boiling Point: 127-140 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): 1.4

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Linear Formula: (CH3O)3C6H-2-(NH2)CO2CH3

DETAILS

Sigma Aldrich - 215953

Packaging
5, 25 g in glass bottle