4-[tris(2H3)methylazaniumyl]butanoate hydrochloride

• ChemBase ID: 163508
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: [O-]C(=O)CCC[N+](C)(C)C.Cl
• Canonical SMILES: [O-]C(=O)CCC[N+](C)(C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H
• InChIKey: GNRKTORAJTTYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[tris(^2H₃)methylazaniumyl]butanoate hydrochloride
• IUPAC Traditional name: 4-[tris(^2H₃)methylammonio]butanoate hydrochloride
• Synonyms: 3-Carboxy-N,N,N-trimethyl-1-propanaminium-d9 Chloride; (3-Carboxypropyl)trimethylammonium-d9 Chloride; N-Trimethyl-γ-aminobutyric Acid-d9 Chloride; γ-Butyrobetaine-d9 Hydrochloride

Database IDs

• PubChem SID: 162257643
• PubChem CID: 71314460

CALCULATED PROPERTIES

• Acid pKa: 4.457565
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.2290494
• LogD (pH = 7.4): -3.198389
• Log P: -3.96851
• Molar Refractivity: 62.2778 cm^3
• Polarizability: 15.502083 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B759502

Labelled analogue of γ-Butyrobetaine, a synthetic carnitine related compound used as a transporter substrate in the cloning and sequencing of human carnitine transporter 2 (CT2).

REFERENCES

• Enomoto, A. et al.: J. Biol. Chem., 277, 36262 (2002)