methyl 3-azidothiophene-2-carboxylate

• ChemBase ID: 266577
• Molecular Formular: C6H5N3O2S
• Molecular Mass: 183.1878
• Monoisotopic Mass: 183.01024742
• SMILES: c1(c(N=[N+]=[N-])ccs1)C(=O)OC
• Canonical SMILES: [N-]=[N+]=Nc1ccsc1C(=O)OC
• InChI: InChI=1S/C6H5N3O2S/c1-11-6(10)5-4(8-9-7)2-3-12-5/h2-3H,1H3
• InChIKey: VAEVGCKRQWDCAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-azidothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-azidothiophene-2-carboxylate
• Synonyms: methyl 3-azidothiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00211410
• PubChem SID: 164322487
• PubChem CID: 10103834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.195928
• LogD (pH = 7.4): 2.195928
• Log P: 2.3099737
• Molar Refractivity: 45.2608 cm^3
• Polarizability: 15.83823 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.687

Product Information

• Purity: 95%