methyl 3-aminofuran-2-carboxylate

• ChemBase ID: 67860
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: o1c(c(cc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1occc1N
• InChI: InChI=1S/C6H7NO3/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,7H2,1H3
• InChIKey: UTLPWTWCOSOPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminofuran-2-carboxylate
• IUPAC Traditional name: methyl 3-aminofuran-2-carboxylate
• Synonyms: Methyl 3-aminofuran-2-carboxylate

Database IDs

• CAS Number: 956034-04-1
• MDL Number: MFCD09953568
• PubChem SID: 162033595
• PubChem CID: 45790120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8580435
• LogD (pH = 7.4): 0.8580435
• Log P: 0.8580435
• Molar Refractivity: 35.1746 cm^3
• Polarizability: 12.858508 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%