2-hydroxypropane-1,2,3-tricarboxylic acid 2-(trimethylazaniumyl)acetate

• ChemBase ID: 287086
• Molecular Formular: C11H19NO9
• Molecular Mass: 309.26986
• Monoisotopic Mass: 309.10598119
• SMILES: O=C([O-])C[N+](C)(C)C.O=C(CC(C(=O)O)(O)CC(=O)O)O
• Canonical SMILES: OC(=O)C(CC(=O)O)(CC(=O)O)O.[O-]C(=O)C[N+](C)(C)C
• InChI: InChI=1S/C6H8O7.C5H11NO2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5(7)8/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4H2,1-3H3
• InChIKey: YKXUOESQDCXGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylic acid 2-(trimethylazaniumyl)acetate
• IUPAC Traditional name: citro; glycine betaine
• Synonyms: 2-(Trimethylammonio)acetate compound with 2-hydroxypropane-1,2,3-tricarboxylic acid (1:1)

Database IDs

• CAS Number: 17671-50-0
• MDL Number: MFCD06411579
• PubChem SID: 180672617
• PubChem CID: 46912053

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 35.6239 cm^3
• Polarizability: 14.4795475 Å^3
• Polar Surface Area: 132.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%