(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl chloride

• ChemBase ID: 178413
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: N1CCCN(C1=O)[C@@H](C(C)C)C(=O)Cl
• Canonical SMILES: CC([C@H](N1CCCNC1=O)C(=O)Cl)C
• InChI: InChI=1S/C9H15ClN2O2/c1-6(2)7(8(10)13)12-5-3-4-11-9(12)14/h6-7H,3-5H2,1-2H3,(H,11,14)/t7-/m0/s1
• InChIKey: CVUOJBKULXTCRU-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl chloride
• IUPAC Traditional name: (2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl chloride
• Synonyms: (2S)-(1-Tetrahydro-pyrimid-2-onyl)-3-methylbutanoyl Chloride; (S)-Tetrahydro-α-(1-methylethyl)-2-oxo-1(2H)-pyrimidineacetyl Chloride

Database IDs

• CAS Number: 192800-77-4
• PubChem SID: 164234323
• PubChem CID: 29987368

CALCULATED PROPERTIES

• Acid pKa: 12.779534
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6632015
• LogD (pH = 7.4): 0.66319996
• Log P: 0.6632016
• Molar Refractivity: 54.1617 cm^3
• Polarizability: 20.95055 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - T295650

Lopinavir (L469480) intermediate.

REFERENCES

• Moyle, G., et al.: Drugs, 51, 701 (1996)
• Molla, A., et al.: Virology , 250, 255 (1996)
• Sham, H., et al.: Antimicrob. Agents Chemother., 42, 3218 (1996)