2-amino-3,4,5-trimethoxybenzoic acid

• ChemBase ID: 76429
• Molecular Formular: C10H13NO5
• Molecular Mass: 227.21392
• Monoisotopic Mass: 227.07937252
• SMILES: OC(=O)c1c(c(c(c(c1)OC)OC)OC)N
• Canonical SMILES: COc1cc(C(=O)O)c(c(c1OC)OC)N
• InChI: InChI=1S/C10H13NO5/c1-14-6-4-5(10(12)13)7(11)9(16-3)8(6)15-2/h4H,11H2,1-3H3,(H,12,13)
• InChIKey: JSHSRQCOCMIIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,4,5-trimethoxybenzoic acid
• IUPAC Traditional name: 2-amino-3,4,5-trimethoxybenzoic acid
• Synonyms: 2-Amino-3,4,5-trimethoxybenzoic acid; 2-Amino-3,4,5-trimethoxybenzoic acid; 3,4,5-Trimethoxyanthranilic acid; 2-氨基-3,4,5-三甲氧基苯甲酸

Database IDs

• CAS Number: 61948-85-4
• EC Number: 263-344-2
• MDL Number: MFCD00051630
• Beilstein Number: 3353856
• PubChem SID: 24882403; 162041334
• PubChem CID: 96602

CALCULATED PROPERTIES

• Acid pKa: 2.1315053
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.15305917
• LogD (pH = 7.4): -1.8394144
• Log P: 0.4077876
• Molar Refractivity: 57.4042 cm^3
• Polarizability: 21.467707 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C; 137-141 °C(lit.); 137-141°C
• Hydrophobicity(logP): 0.447

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 43
• Safety Statements: 26-37; 28-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H317
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H13NO5
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 631272

Packaging
5, 25 g in glass bottle