(3S)-3-hydroxy-4-(trimethylazaniumyl)butanoate

• ChemBase ID: 78389
• Molecular Formular: C7H15NO3
• Molecular Mass: 161.1989
• Monoisotopic Mass: 161.10519335
• SMILES: [N+](C[C@H](CC(=O)[O-])O)(C)(C)C
• Canonical SMILES: O[C@H](C[N+](C)(C)C)CC(=O)[O-]
• InChI: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1
• InChIKey: PHIQHXFUZVPYII-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-hydroxy-4-(trimethylazaniumyl)butanoate
• IUPAC Traditional name: (+)-carnitine
• Synonyms: (R)-(-)-3-Hydroxy-4-(trimethylammonio)butyrate; L-Carnitine; (2S)-3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium Inner Salt; D-(3-Carboxy-2-hydroxypropyl)trimethyl Ammonium Hydroxide Inner Salt; (+)-Carnitine; (+)-D-Carnitine; D-(+)-Carnitine; d-Carnitine; D-Carnitine; (2R)-3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium Inner Salt; L-(3-Carboxy-2-hydroxypropyl)trimethyl Ammonium Hydroxide Inner Salt; (-)-Carnitine; (-)-L-Carnitine; (R)-Carnitine; Levocarnitine; Natrulon RC; ST 198; Vitamin BT; L-Carnitine; L-Carnitine; (3R)-(-)-3-Hydroxy-4-(trimethylammonio)butanoate 99+%; L-肉(毒)碱

Database IDs

• CAS Number: 541-14-0; 541-15-1
• EC Number: 208-768-0
• MDL Number: MFCD00038747
• Beilstein Number: 4292315
• Merck Index: 141849
• PubChem SID: 162043158
• PubChem CID: 2724480

CALCULATED PROPERTIES

• Acid pKa: 4.1961756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.134386
• LogD (pH = 7.4): -4.1171994
• Log P: -4.887506
• Molar Refractivity: 63.4853 cm^3
• Polarizability: 16.164734 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: >185°C (dec.); 187-192°C; 210-212(dec.)°C; ca 190°C dec.

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant/Hygroscopic/Store under Argon
• RTECS: BP2980000
• TSCA Listed: 否

Product Information

• Purity: 99+%

DETAILS

Toronto Research Chemicals - C184110

Essential cofactor of fatty acid metabolism; required for the transport of fatty acids through the inner mitochondrial membrane. Synthetized primarily in the liver and kidney; highest concentrations found in heart and skeletal muscle. Dietary sources incl

Toronto Research Chemicals - C184105

Essential cofactor of fatty acid metabolism; required for the transport of fatty acids through the inner mitochondrial membrane. Synthetized primarily in the liver and kidney; highest concentrations found in heart and skeletal muscle. Dietary sources incl

REFERENCES

• Mitchell, M.E., et al.: Am. J. Clin. Nutr., 31, 293 (1978)
• Lango, R., et al.: Cardiovasc. Res., 51, 21 (1978)
• Vaz, F.M., et al.: Biochem. J., et al.: 361, 417 (1978)
• Karlic, H., et al.: Nutrition, 20, 709 (1978)
• Mitchell, M.E., et al.: Am. J. Clin. Nutr., 31, 293 (1978)
• Lango, R., et al.: Cardiovasc. Res., 51, 21 (1978)
• Vaz, F.M., et al.: Biochem. J., et al.: 361, 417 (1978)
• Karlic, H., et al.: Nutrition, 20, 709 (1978)