methyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate

• ChemBase ID: 811059
• Molecular Formular: C11H8N2O4S
• Molecular Mass: 264.25722
• Monoisotopic Mass: 264.02047775
• SMILES: s1c(nc(c1)c1cc(ccc1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1scc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H8N2O4S/c1-17-11(14)10-12-9(6-18-10)7-3-2-4-8(5-7)13(15)16/h2-6H,1H3
• InChIKey: PONINADZEJJIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: methyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
• Synonyms: METHYL 4-(3-NITROPHENYL)THIAZOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 885279-68-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7861202
• LogD (pH = 7.4): 2.7861204
• Log P: 2.7861204
• Molar Refractivity: 63.8536 cm^3
• Polarizability: 25.422705 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%