methyl 3-(2-aminophenoxy)thiophene-2-carboxylate

• ChemBase ID: 41192
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(c(Oc2c(N)cccc2)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1Oc1ccccc1N
• InChI: InChI=1S/C12H11NO3S/c1-15-12(14)11-10(6-7-17-11)16-9-5-3-2-4-8(9)13/h2-7H,13H2,1H3
• InChIKey: CLTFLXDIRZFCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-aminophenoxy)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-aminophenoxy)thiophene-2-carboxylate
• Synonyms: Methyl 3-(2-aminophenoxy)-2-thiophenecarboxylate

Database IDs

• CAS Number: 91041-21-3
• MDL Number: MFCD04117806
• PubChem SID: 162045955
• PubChem CID: 2763842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5601265
• LogD (pH = 7.4): 2.5609548
• Log P: 2.5609653
• Molar Refractivity: 65.9144 cm^3
• Polarizability: 24.921677 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%