methyl 3-amino-5-iodothiophene-2-carboxylate

• ChemBase ID: 118516
• Molecular Formular: C6H6INO2S
• Molecular Mass: 283.08681
• Monoisotopic Mass: 282.91639744
• SMILES: c1(c(cc(s1)I)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1N)I
• InChI: InChI=1S/C6H6INO2S/c1-10-6(9)5-3(8)2-4(7)11-5/h2H,8H2,1H3
• InChIKey: UCHQIMLGNJWRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-iodothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-iodothiophene-2-carboxylate
• Synonyms: methyl 3-amino-5-iodothiophene-2-carboxylate hydrochloride; Methyl 3-amino-5-iodo-2-thiophenecarboxylate

Database IDs

• CAS Number: 942589-45-9
• PubChem SID: 162106906
• PubChem CID: 45480422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8056188
• LogD (pH = 7.4): 2.8056188
• Log P: 2.8056188
• Molar Refractivity: 52.196 cm^3
• Polarizability: 20.093395 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.322

Product Information

• Purity: 95+%
• Salt Data: HCl