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

• ChemBase ID: 64104
• Molecular Formular: C9H16NO3PS
• Molecular Mass: 249.267001
• Monoisotopic Mass: 249.05885101
• SMILES: P(=O)(Cc1nc(sc1)C)(OCC)OCC
• Canonical SMILES: CCOP(=O)(Cc1csc(n1)C)OCC
• InChI: InChI=1S/C9H16NO3PS/c1-4-12-14(11,13-5-2)6-9-7-15-8(3)10-9/h7H,4-6H2,1-3H3
• InChIKey: HEMJMIICMXSNBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(2-methyl-1,3-thiazol-4-yl)methyl]phosphonate
• IUPAC Traditional name: diethyl (2-methyl-1,3-thiazol-4-yl)methylphosphonate
• Synonyms: Diethyl 2-methylthiazole-4-methylphosphonate

Database IDs

• CAS Number: 63928-37-0
• MDL Number: MFCD06660131
• PubChem SID: 162029843
• PubChem CID: 2763197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.342814
• LogD (pH = 7.4): 1.3438622
• Log P: 1.3438755
• Molar Refractivity: 59.7507 cm^3
• Polarizability: 23.84093 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%