2,2,2-trichloroethane-1,1-diol 2-(trimethylazaniumyl)acetate

• ChemBase ID: 1289
• Molecular Formular: C7H14Cl3NO4
• Molecular Mass: 282.54936
• Monoisotopic Mass: 280.99884097
• SMILES: ClC(Cl)(Cl)C(O)O.[O-]C(=O)C[N+](C)(C)C
• Canonical SMILES: OC(C(Cl)(Cl)Cl)O.[O-]C(=O)C[N+](C)(C)C
• InChI: InChI=1S/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H
• InChIKey: ONAOIDNSINNZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethane-1,1-diol 2-(trimethylazaniumyl)acetate
• IUPAC Traditional name: glycine betaine; tosyl
• Synonyms: Chloral betaine

Database IDs

• CAS Number: 2218-68-0
• PubChem SID: 160964749; 46508513
• PubChem CID: 16676

CALCULATED PROPERTIES

• Acid pKa: 2.2595637
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.7238586
• LogD (pH = 7.4): -3.723654
• Log P: -4.494184
• Molar Refractivity: 52.8234 cm^3
• Polarizability: 11.840481 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB01494

Drug information: illicit; experimental