4-(2-nitropropan-2-yl)oxolan-2-ol

• ChemBase ID: 170884
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: C1C(COC1O)C(C)(C)[N+](=O)[O-]
• Canonical SMILES: OC1OCC(C1)C([N+](=O)[O-])(C)C
• InChI: InChI=1S/C7H13NO4/c1-7(2,8(10)11)5-3-6(9)12-4-5/h5-6,9H,3-4H2,1-2H3
• InChIKey: SOPCRYJDPHRMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-nitropropan-2-yl)oxolan-2-ol
• IUPAC Traditional name: 4-(2-nitropropan-2-yl)oxolan-2-ol
• Synonyms: Tetrahydro-4-(1-methyl-1-nitroethyl)-2-furanol; 2-Hydroxy-4-(1-methyl-1-nitroethyl)-tetrahydrofuran(Mixture of Diastereomers)

Database IDs

• CAS Number: 176793-54-7
• PubChem SID: 164226794
• PubChem CID: 45039468

CALCULATED PROPERTIES

• Acid pKa: 12.45876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14253579
• LogD (pH = 7.4): 0.14253205
• Log P: 0.14253584
• Molar Refractivity: 41.3786 cm^3
• Polarizability: 16.247303 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White to Pale Yellow Solid
• Melting Point: 74-77°C

Safety Information

• Storage Condition: Refrigerator