ethyl 2-amino-5-iodobenzoate

• ChemBase ID: 75216
• Molecular Formular: C9H10INO2
• Molecular Mass: 291.08567
• Monoisotopic Mass: 290.97562657
• SMILES: O=C(c1cc(ccc1N)I)OCC
• Canonical SMILES: CCOC(=O)c1cc(I)ccc1N
• InChI: InChI=1S/C9H10INO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2,11H2,1H3
• InChIKey: FPCLHSGOJPEKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-iodobenzoate
• IUPAC Traditional name: ethyl 2-amino-5-iodobenzoate
• Synonyms: Ethyl 2-amino-5-iodobenzoate; 2-Amino-5-iodobenzoic acid ethyl ester; Ethyl 5-iodoanthranilate; Ethyl 2-amino-5-iodobenzoate; 2-氨基-5-碘苯甲酸乙酯

Database IDs

• CAS Number: 268568-11-2
• MDL Number: MFCD04038940
• PubChem SID: 162040134
• PubChem CID: 12012179

CALCULATED PROPERTIES

• Acid pKa: 19.133436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0834842
• LogD (pH = 7.4): 3.0835485
• Log P: 3.0835493
• Molar Refractivity: 60.8948 cm^3
• Polarizability: 22.96352 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C; 70-73°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 98+%