3-amino-4-(methoxycarbonyl)benzoic acid

• ChemBase ID: 75309
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: O=C(c1cc(c(cc1)C(=O)OC)N)O
• Canonical SMILES: COC(=O)c1ccc(cc1N)C(=O)O
• InChI: InChI=1S/C9H9NO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: QKOKLMFCKLEFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(methoxycarbonyl)benzoic acid
• IUPAC Traditional name: 3-amino-4-(methoxycarbonyl)benzoic acid
• Synonyms: 3-Amino-4-(methoxycarbonyl)benzoic acid; 1-Methyl-2-aminoterephthalate; 1-Methyl 2-aminoterephthalate; 2-氨基对苯二甲酸甲酯

Database IDs

• CAS Number: 60728-41-8
• MDL Number: MFCD00189374
• PubChem SID: 162040227; 24864533
• PubChem CID: 5235500

CALCULATED PROPERTIES

• Acid pKa: 4.3045506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23422389
• LogD (pH = 7.4): -1.5049343
• Log P: 1.4553797
• Molar Refractivity: 50.0399 cm^3
• Polarizability: 18.307604 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-220 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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+%; 97%; 98%
• Linear Formula: 4-(HO2C)C6H3(NH2)CO2CH3

DETAILS

Sigma Aldrich - 393673

Packaging
5, 25 g in glass bottle