ethyl 3-amino-4-iodobenzoate

• ChemBase ID: 292287
• Molecular Formular: C9H10INO2
• Molecular Mass: 291.08567
• Monoisotopic Mass: 290.97562657
• SMILES: CCOC(=O)c1cc(N)c(I)cc1
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)I
• InChI: InChI=1S/C9H10INO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3
• InChIKey: QBJZQAQWVLGNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-iodobenzoate
• IUPAC Traditional name: ethyl 3-amino-4-iodobenzoate
• Synonyms: Ethyl 3-amino-4-iodobenzoate

Database IDs

• CAS Number: 1261569-51-0
• PubChem SID: 180677818
• PubChem CID: 59762281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4334614
• LogD (pH = 7.4): 2.4335482
• Log P: 2.4335492
• Molar Refractivity: 60.8948 cm^3
• Polarizability: 22.96894 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%