methyl 2-amino-4,5-dimethoxybenzoate

• ChemBase ID: 34648
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(c(cc(c(c1)OC)OC)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1N)OC
• InChI: InChI=1S/C10H13NO4/c1-13-8-4-6(10(12)15-3)7(11)5-9(8)14-2/h4-5H,11H2,1-3H3
• InChIKey: QQFHCCQSCQBKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 2-amino-4,5-dimethoxybenzoate
• Synonyms: Methyl 2-amino-4,5-dimethoxybenzoate; 2-Amino-4,5-dimethoxybenzoic acid methyl ester; Methyl 4,5-dimethoxyanthranilate; Methyl 6-aminoveratrate; Methyl 2-amino-4,5-dimethoxybenzoate; 4,5-二甲氧基邻氨基苯甲酸甲酯; 6-氨基藜芦酸甲酯; 2-氨基-4,5-二甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 26759-46-6
• EC Number: 247-967-7
• MDL Number: MFCD00014904
• Beilstein Number: 2724754
• PubChem SID: 160997955; 24846108
• PubChem CID: 611144

CALCULATED PROPERTIES

• Acid pKa: 19.825184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4821382
• LogD (pH = 7.4): 1.4824504
• Log P: 1.4824543
• Molar Refractivity: 55.7101 cm^3
• Polarizability: 20.975845 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C; 128-130°C; 128-133 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC/NT); 97%; 98%
• Empirical Formula (Hill Notation): C10H13NO4