2-[(diethylcarbamoyl)oxy]acetic acid

• ChemBase ID: 51172
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: C(=O)(OCC(=O)O)N(CC)CC
• Canonical SMILES: CCN(C(=O)OCC(=O)O)CC
• InChI: InChI=1S/C7H13NO4/c1-3-8(4-2)7(11)12-5-6(9)10/h3-5H2,1-2H3,(H,9,10)
• InChIKey: ZAEQQPHMGPJPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(diethylcarbamoyl)oxy]acetic acid
• IUPAC Traditional name: [(diethylcarbamoyl)oxy]acetic acid
• Synonyms: 2-(Diethylcarbamoyl)acetic acid

Database IDs

• CAS Number: 772312-49-9
• MDL Number: MFCD16090030
• PubChem SID: 162055935
• PubChem CID: 19735931

CALCULATED PROPERTIES

• Acid pKa: 3.951543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3281025
• LogD (pH = 7.4): -2.9582467
• Log P: 0.22795416
• Molar Refractivity: 41.4647 cm^3
• Polarizability: 16.180851 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%