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Chemical structure of delta-Valerobetaine-d9 chloride

GC72846

delta-Valerobetaine-d9 chloride

Also known as 4-carboxybutyl-tris(trideuteriomethyl)azanium chloride

delta-Valerobetaine-d9 chlorideis the deuterium labeleddelta-Valerobetaine· delta-Valerobetaine is a precursor of trimetlamine N-oxide (TMAO)

ChemicalCAS85806-18-4MW204.74FormulaC8H9D9ClNO2
CAS number
85806-18-4
Molecular weight
204.74
Formula
C8H9D9ClNO2
Solubility
H2O : 50 mg/mL (244·21 mM; Need ultrasonic)
InChIKey
STKSGQDPTZXSOU-KYRNGWDOSA-N
Catalogue number
GC72846
Brand
GLPBIO
Computed properties PubChem CID 168476099 · TPSA 37.3 Ų · H-bond donors 1 · H-bond acceptors 3
TPSA
37.3 Ų
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
5
Heavy atoms
12

SMILES [2H]C([2H])([2H])[N+](CCCCC(=O)O)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Cl-]

Computed descriptors from PubChem (CID 168476099), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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