ethyl 3-[(5-bromopyrimidin-2-yl)oxy]thiophene-2-carboxylate

• ChemBase ID: 44694
• Molecular Formular: C11H9BrN2O3S
• Molecular Mass: 329.16976
• Monoisotopic Mass: 327.95172516
• SMILES: c1(c(Oc2ncc(cn2)Br)ccs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sccc1Oc1ncc(cn1)Br
• InChI: InChI=1S/C11H9BrN2O3S/c1-2-16-10(15)9-8(3-4-18-9)17-11-13-5-7(12)6-14-11/h3-6H,2H2,1H3
• InChIKey: FCKVNDCHTCXKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(5-bromopyrimidin-2-yl)oxy]thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-[(5-bromopyrimidin-2-yl)oxy]thiophene-2-carboxylate
• Synonyms: Ethyl 3-[(5-bromo-2-pyrimidinyl)oxy]-2-thiophenecarboxylate

Database IDs

• MDL Number: MFCD09152759
• PubChem SID: 162049457
• PubChem CID: 24213905

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2707274
• LogD (pH = 7.4): 3.2707276
• Log P: 3.2707276
• Molar Refractivity: 70.1957 cm^3
• Polarizability: 26.869606 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%