(3S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one nitrate

• ChemBase ID: 798516
• Molecular Formular: C11H16N3O5-
• Molecular Mass: 270.26184
• Monoisotopic Mass: 270.10899563
• SMILES: O1C(=O)[C@H](C(C1)Cc1n(cnc1)C)CC.[N+](=O)([O-])[O-]
• Canonical SMILES: [O-][N+](=O)[O-].CC[C@@H]1C(=O)OCC1Cc1cncn1C
• InChI: InChI=1S/C11H16N2O2.NO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;/q;-1/t8?,10-;/m0./s1
• InChIKey: FQTIRVOROACNDP-LQRGNCEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one nitrate
• IUPAC Traditional name: (3S)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one nitrate
• Synonyms: (3s)-3-ethyl-4-((3-methylimidazol-4-yl)methyl)oxolan-2-one nitrate

Database IDs

• CAS Number: 148-72-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44190395
• LogD (pH = 7.4): 0.9023369
• Log P: 0.94975144
• Molar Refractivity: 56.5342 cm^3
• Polarizability: 21.845087 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%