(3R)-3-[(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoyloxy]-4-(trimethylazaniumyl)butanoate hydrochloride

• ChemBase ID: 136095
• Molecular Formular: C23H46ClNO4
• Molecular Mass: 451.95111741
• Monoisotopic Mass: 451.36521405
• SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])O[13C](=O)[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH3].Cl
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][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/i1+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1,23+1
• InChIKey: GAMKNLFIHBMGQT-BENNGJQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-^1^3C₁₆)hexadecanoyloxy]-4-(trimethylazaniumyl)butanoate hydrochloride
• IUPAC Traditional name: (3R)-3-[(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-^1^3C₁₆)hexadecanoyloxy]-4-(trimethylammonio)butanoate hydrochloride
• Synonyms: Hexadecanoyl-13C16-L-carnitine hydrochloride; Palmitoyl-13C16-L-carnitine hydrochloride; 十六酰-13C16-L-肉毒碱 盐酸盐; 棕榈酰-13C16-L-肉毒碱 盐酸盐

Database IDs

• MDL Number: MFCD08702934
• PubChem SID: 162230366
• PubChem CID: 71309587

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
• Optical Rotation: [α]20/D -8.0, c = 1 in H2O
• Mass Shift: M+16

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

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 451.83 by atom % calculation
• Linear Formula: HO2CCH2CH[O213C(13CH2)1413CH3]CH2N(CH3)3Cl

DETAILS

Sigma Aldrich - 644323

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.