sodium 4-(ethoxycarbonyl)-3-methyl-1,2-oxazol-5-olate hydrate

• ChemBase ID: 151203
• Molecular Formular: C7H10NNaO5
• Molecular Mass: 211.14777
• Monoisotopic Mass: 211.04566671
• SMILES: CCOC(=O)c1c(noc1[O-])C.O.[Na+]
• Canonical SMILES: CCOC(=O)c1c([O-])onc1C.O.[Na+]
• InChI: InChI=1S/C7H9NO4.Na.H2O/c1-3-11-6(9)5-4(2)8-12-7(5)10;;/h10H,3H2,1-2H3;;1H2/q;+1;/p-1
• InChIKey: FUQGYGTVHBHPSD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(ethoxycarbonyl)-3-methyl-1,2-oxazol-5-olate hydrate
• IUPAC Traditional name: sodium 4-(ethoxycarbonyl)-3-methyl-1,2-oxazol-5-olate hydrate
• Synonyms: Ethyl 5-hydroxy-3-methyl-4-isoxazolecarboxylate sodium salt hydrate; 5-羟基-3-甲基-4-异噻唑羧酸乙酯 钠盐 水合物

Database IDs

• CAS Number: 207291-72-3
• MDL Number: MFCD00167260
• PubChem SID: 162245360; 24863980
• PubChem CID: 23676754

CALCULATED PROPERTIES

• Acid pKa: -0.93122363
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24319075
• LogD (pH = 7.4): 0.24226788
• Log P: 0.6887549
• Molar Refractivity: 50.6499 cm^3
• Polarizability: 14.859659 Å^3
• Polar Surface Area: 75.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276-277 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8NNaO4 · xH2O

DETAILS

Sigma Aldrich - 383643

Packaging
1 g in glass bottle