1,3-dimethyl 5-aminobenzene-1,3-dicarboxylate

• ChemBase ID: 108703
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: COC(=O)c1cc(cc(N)c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(N)cc(c1)C(=O)OC
• InChI: InChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3
• InChIKey: DEKPYXUDJRABNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-aminobenzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-aminobenzene-1,3-dicarboxylate
• Synonyms: Dimethyl 5-aminobenzene-1,3-dicarboxylate; Dimethyl 5-aminoisophthalate; DIMETHYL 5-AMINOISOPHTHALATE; 5-Aminobenzene-1,3-dicarboxylic acid dimethyl ester; 5-Aminoisophthalic acid dimethyl ester; 5-氨基苯-1,3-二羧酸二甲酯; 5-氨基间苯二甲酸二甲酯

Database IDs

• CAS Number: 99-27-4
• EC Number: 202-743-8
• MDL Number: MFCD00008435
• Beilstein Number: 2116565
• PubChem SID: 162088915; 24893434
• PubChem CID: 66831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1512444
• LogD (pH = 7.4): 1.1512734
• Log P: 1.1512738
• Molar Refractivity: 54.809 cm^3
• Polarizability: 20.36889 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-181 °C(lit.); 178-182°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: 98%
• Linear Formula: H2NC6H3-1,3-(CO2CH3)2

DETAILS

MP Biomedicals - 05208383

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D142158

Packaging
25, 100 g in poly bottle