5-Pyrimidinecarboxylicacid,6-amino-1,2-dihydro-2-thioxo-,ethyl ester

• Catalog Number: ACM77407
• Product Name: 5-Pyrimidinecarboxylicacid,6-amino-1,2-dihydro-2-thioxo-,ethyl ester
• CAS: 77-40-7
• Category: Heterocyclic Organic Compound
• IUPAC Name: 4-[2-(4-hydroxyphenyl)butan-2-yl]phenol
• Molecular Weight: 242.31g/mol
• Molecular Formula: C16H18O2
• Canonical SMILES: CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
• InChI: InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
• InChI Key: HTVITOHKHWFJKO-UHFFFAOYSA-N
• Melting Point: 120.5 °C;120.5 °C
• Solubility: Approximate solubility per 100 g: water <0.1 g;Approximate solubility per 100 g: acetone 266 g; benzene 2.3 g; carbon tetrachloride <0.1 g; ether 133 g; methanol 166 g; V.M.P. naphtha <0.1 g
• Color/Form: Crystal or tan granules
• Complexity: 226
• Covalently-Bonded Unit Count: 1
• EC Number: 201-025-1
• Exact Mass: 242.13068g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Heavy Atom Count: 18
• LogP: log Kow = 4.13 (est)
• Monoisotopic Mass: 242.13068g/mol
• NSC Number: 1775
• Other Experimental: Henry's Law constant = 1.2X10-11 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 8.2X10-11 cu cm/molecule-sec at 25 °C (est)
• Rotatable Bond Count: 3
• UNII: 1RC731TJJA
• Vapor Pressure: 2.5X10-7 mm Hg at 25 °C (est)
• XLogP3: 3.9