methyl 2-amino-5-iodobenzoate

• ChemBase ID: 89199
• Molecular Formular: C8H8INO2
• Molecular Mass: 277.05909
• Monoisotopic Mass: 276.9599765
• SMILES: O=C(c1c(ccc(c1)I)N)OC
• Canonical SMILES: COC(=O)c1cc(I)ccc1N
• InChI: InChI=1S/C8H8INO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
• InChIKey: NNXVARLKWUFGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-iodobenzoate
• IUPAC Traditional name: methyl 2-amino-5-iodobenzoate
• Synonyms: 4-Iodo-2-(methoxycarbonyl)aniline; Methyl 5-iodoanthranilate; Methyl 2-amino-5-iodobenzoate

Database IDs

• CAS Number: 77317-55-6
• MDL Number: MFCD00798574
• PubChem SID: 162076082
• PubChem CID: 847811

CALCULATED PROPERTIES

• Acid pKa: 19.13925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7266817
• LogD (pH = 7.4): 2.7267406
• Log P: 2.7267413
• Molar Refractivity: 56.1462 cm^3
• Polarizability: 21.164873 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive