(3R)-3-[(1,2,3,4-13C4)hexadecanoyloxy]-4-(trimethylazaniumyl)butanoate hydrochloride

• ChemBase ID: 135399
• Molecular Formular: C23H46ClNO4
• Molecular Mass: 440.03925935
• Monoisotopic Mass: 439.32495599
• SMILES: CCCCCCCCCCCC[13CH2][13CH2][13CH2][13C](=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.Cl
• Canonical SMILES: CCCCCCCCCCCC[13CH2][13CH2][13CH2][13C](=O)O[C@@H](C[N+](C)(C)C)CC(=O)[O-].Cl
• InChI: InChI=1S/C23H45NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4;/h21H,5-20H2,1-4H3;1H/t21-;/m1./s1/i16+1,17+1,18+1,23+1
• InChIKey: GAMKNLFIHBMGQT-GDTWUBLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(1,2,3,4-^1^3C₄)hexadecanoyloxy]-4-(trimethylazaniumyl)butanoate hydrochloride
• IUPAC Traditional name: (3R)-3-[(1,2,3,4-^1^3C₄)hexadecanoyloxy]-4-(trimethylammonio)butanoate hydrochloride
• Synonyms: Palmitoyl-1,2,3,4-13C4-L-carnitine hydrochloride; 棕榈酰-1,2,3,4-13C4-L-肉毒碱 盐酸盐

Database IDs

• PubChem SID: 162229673
• PubChem CID: 71309266

CALCULATED PROPERTIES

• Acid pKa: 4.216764
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7858472
• LogD (pH = 7.4): 2.8038437
• Log P: 2.0335479
• Molar Refractivity: 137.0767 cm^3
• Polarizability: 45.717808 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 440.04 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C19H45NO4 · HCl

DETAILS

Sigma Aldrich - 662127

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.