diethyl {[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}phosphonate

• ChemBase ID: 64105
• Molecular Formular: C11H20NO3PS
• Molecular Mass: 277.320161
• Monoisotopic Mass: 277.09015114
• SMILES: n1c(scc1CP(=O)(OCC)OCC)C(C)C
• Canonical SMILES: CCOP(=O)(Cc1csc(n1)C(C)C)OCC
• InChI: InChI=1S/C11H20NO3PS/c1-5-14-16(13,15-6-2)7-10-8-17-11(12-10)9(3)4/h8-9H,5-7H2,1-4H3
• InChIKey: FAJGPICWINPMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}phosphonate
• IUPAC Traditional name: diethyl (2-isopropyl-1,3-thiazol-4-yl)methylphosphonate
• Synonyms: Diethyl 2-isopropylthiazole-4-methylphosphonate

Database IDs

• CAS Number: 675201-26-0
• MDL Number: MFCD06660132
• PubChem SID: 162029844
• PubChem CID: 2763198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5288646
• LogD (pH = 7.4): 2.5294988
• Log P: 2.529507
• Molar Refractivity: 68.9521 cm^3
• Polarizability: 27.491285 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%