methyl 4-amino-5-iodo-2-methoxybenzoate

• ChemBase ID: 51245
• Molecular Formular: C9H10INO3
• Molecular Mass: 307.08507
• Monoisotopic Mass: 306.97054119
• SMILES: c1(c(cc(c(c1)I)N)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(I)c(cc1OC)N
• InChI: InChI=1S/C9H10INO3/c1-13-8-4-7(11)6(10)3-5(8)9(12)14-2/h3-4H,11H2,1-2H3
• InChIKey: BHSONSDBOHRILN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-5-iodo-2-methoxybenzoate
• IUPAC Traditional name: methyl 4-amino-5-iodo-2-methoxybenzoate
• Synonyms: Methyl 4-amino-5-iodo-2-methoxybenzenecarboxylate

Database IDs

• CAS Number: 137832-56-5
• MDL Number: MFCD11112895
• PubChem SID: 162056008
• PubChem CID: 15700587

CALCULATED PROPERTIES

• Acid pKa: 18.929976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9190298
• LogD (pH = 7.4): 1.9190695
• Log P: 1.91907
• Molar Refractivity: 62.6094 cm^3
• Polarizability: 23.736734 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 164 °C; 160-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%