1,4-dimethyl 2-aminobenzene-1,4-dicarboxylate

• ChemBase ID: 85685
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: O=C(c1ccc(cc1N)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)C(=O)OC
• InChI: InChI=1S/C10H11NO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,11H2,1-2H3
• InChIKey: DSSKDXUDARIMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-aminobenzene-1,4-dicarboxylate
• IUPAC Traditional name: dimethyl-2-amino-P-phthalate
• Synonyms: Dimethyl aminoterephthalate; Aminoterephthalic acid dimethyl ester; Dimethyl 2-aminoterephthalate; 2-氨基对苯二甲酸二甲酯; 氨基对苯二酸二甲酯

Database IDs

• CAS Number: 5372-81-6
• EC Number: 226-364-2
• MDL Number: MFCD00008427
• Beilstein Number: 2808505
• PubChem SID: 162072801; 24852328
• PubChem CID: 79336

CALCULATED PROPERTIES

• Acid pKa: 17.849194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8012663
• LogD (pH = 7.4): 1.8012737
• Log P: 1.8012738
• Molar Refractivity: 54.809 cm^3
• Polarizability: 20.370758 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-130 °C(lit.); 127-134°C; 130-134°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• 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: 95%; 97%; 98%; 99%
• Linear Formula: H2NC6H3(CO2CH3)2

DETAILS

Sigma Aldrich - 205370

Packaging
50 g in glass bottle