{3-carboxy-2-[(3-methylbutanoyl)oxy]propyl}tris(2H3)methylazanium chloride

• ChemBase ID: 136334
• Molecular Formular: C12H24ClNO4
• Molecular Mass: 281.77626
• Monoisotopic Mass: 281.13938593
• SMILES: C[N+](CC(CC(=O)O)OC(=O)CC(C)C)(C)C.[Cl-]
• Canonical SMILES: CC(CC(=O)OC(C[N+](C)(C)C)CC(=O)O)C.[Cl-]
• InChI: InChI=1S/C12H23NO4.ClH/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5;/h9-10H,6-8H2,1-5H3;1H
• InChIKey: HWDFIOSIRGUUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-carboxy-2-[(3-methylbutanoyl)oxy]propyl}tris(^2H₃)methylazanium chloride
• IUPAC Traditional name: {3-carboxy-2-[(3-methylbutanoyl)oxy]propyl}tris(^2H₃)methylazanium chloride
• Synonyms: Isovaleryl-DL-carnitine-(N,N,N-trimethyl-d9) hydrochloride

Database IDs

• MDL Number: MFCD08705117
• PubChem SID: 162230604
• PubChem CID: 71309736

CALCULATED PROPERTIES

• Acid pKa: 4.3428545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.267862
• LogD (pH = 7.4): -2.2440407
• Log P: -3.014257
• Molar Refractivity: 75.5762 cm^3
• Polarizability: 25.617636 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 290.74 by atom % calculation
• Empirical Formula (Hill Notation): C12D9H15ClNO4

DETAILS

Sigma Aldrich - 730904

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.