(3R)-3-(butanoyloxy)-4-[(2H3)methyldimethylazaniumyl]butanoate hydrochloride

• ChemBase ID: 136531
• Molecular Formular: C11H22ClNO4
• Molecular Mass: 267.74968
• Monoisotopic Mass: 267.12373587
• SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCC.Cl
• Canonical SMILES: CCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)[O-].Cl
• InChI: InChI=1S/C11H21NO4.ClH/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4;/h9H,5-8H2,1-4H3;1H/t9-;/m1./s1
• InChIKey: SRYJSBLNSDMCEA-SBSPUUFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(butanoyloxy)-4-[(^2H₃)methyldimethylazaniumyl]butanoate hydrochloride
• IUPAC Traditional name: (3R)-3-(butanoyloxy)-4-[(^2H₃)methyldimethylammonio]butanoate hydrochloride
• Synonyms: Butyryl-L-carnitine-(N-methyl-d3) hydrochloride

Database IDs

• MDL Number: MFCD22419170
• PubChem SID: 162230801
• PubChem CID: 71309893

CALCULATED PROPERTIES

• Acid pKa: 4.2689238
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.551227
• LogD (pH = 7.4): -2.5310104
• Log P: -3.3012762
• Molar Refractivity: 81.8647 cm^3
• Polarizability: 23.673868 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 270.74 by atom % calculation
• Empirical Formula (Hill Notation): C11D3H19ClNO4

DETAILS

Sigma Aldrich - 730890

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.