2-amino-4-(5-methylfuran-2-yl)thiophen-3-yl propanoate

• ChemBase ID: 297263
• Molecular Formular: C12H13NO3S
• Molecular Mass: 251.30152
• Monoisotopic Mass: 251.06161428
• SMILES: CCC(=O)Oc1c(csc1N)c1ccc(o1)C
• Canonical SMILES: CCC(=O)Oc1c(N)scc1c1ccc(o1)C
• InChI: InChI=1S/C12H13NO3S/c1-3-10(14)16-11-8(6-17-12(11)13)9-5-4-7(2)15-9/h4-6H,3,13H2,1-2H3
• InChIKey: SQELVCRPKBWIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(5-methylfuran-2-yl)thiophen-3-yl propanoate
• IUPAC Traditional name: 2-amino-4-(5-methylfuran-2-yl)thiophen-3-yl propanoate
• Synonyms: Ethyl 2-amino-4-(5-methyl-2-furyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 378196-87-3
• MDL Number: MFCD02654898
• PubChem SID: 180682794
• PubChem CID: 73995172

CALCULATED PROPERTIES

• Acid pKa: 19.594181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.305588
• LogD (pH = 7.4): 2.305588
• Log P: 2.305588
• Molar Refractivity: 65.4602 cm^3
• Polarizability: 25.985249 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-92°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%