methyl 3-amino-5-iodobenzoate

• ChemBase ID: 243523
• Molecular Formular: C8H8INO2
• Molecular Mass: 277.05909
• Monoisotopic Mass: 276.9599765
• SMILES: c1(C(=O)OC)cc(cc(c1)I)N
• Canonical SMILES: COC(=O)c1cc(N)cc(c1)I
• InChI: InChI=1S/C8H8INO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,10H2,1H3
• InChIKey: RFXKJNIWKOHLFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-iodobenzoate
• IUPAC Traditional name: methyl 3-amino-5-iodobenzoate
• Synonyms: methyl 3-amino-5-iodobenzoate

Database IDs

• CAS Number: 217314-45-9
• MDL Number: MFCD08447271
• PubChem SID: 164299433
• PubChem CID: 11000339

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0765564
• LogD (pH = 7.4): 2.076739
• Log P: 2.0767412
• Molar Refractivity: 56.1462 cm^3
• Polarizability: 21.16403 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.615

Product Information

• Purity: 95%; 98%