methyl 3-(2,4-diaminophenoxy)thiophene-2-carboxylate

• ChemBase ID: 40896
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1(c(Oc2c(cc(N)cc2)N)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1Oc1ccc(cc1N)N
• InChI: InChI=1S/C12H12N2O3S/c1-16-12(15)11-10(4-5-18-11)17-9-3-2-7(13)6-8(9)14/h2-6H,13-14H2,1H3
• InChIKey: BHYJCDZZCPONPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,4-diaminophenoxy)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(2,4-diaminophenoxy)thiophene-2-carboxylate
• Synonyms: Methyl 3-(2,4-diaminophenoxy)-2-thiophenecarboxylate

Database IDs

• CAS Number: 104636-77-3
• MDL Number: MFCD04117803
• PubChem SID: 162045659
• PubChem CID: 2763704

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6858741
• LogD (pH = 7.4): 1.7314264
• Log P: 1.7320395
• Molar Refractivity: 70.6148 cm^3
• Polarizability: 26.07955 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 169 °C; 166-169°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%