3-hydroxy-4-(trimethylazaniumyl)butanoate hydrochloride

• ChemBase ID: 295402
• Molecular Formular: C7H16ClNO3
• Molecular Mass: 197.65984
• Monoisotopic Mass: 197.08187106
• SMILES: C[N+](C)(C)CC(CC(=O)[O-])O.Cl
• Canonical SMILES: OC(C[N+](C)(C)C)CC(=O)[O-].Cl
• InChI: InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H
• InChIKey: JXXCENBLGFBQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(trimethylazaniumyl)butanoate hydrochloride
• IUPAC Traditional name: carnitine hydrochloride
• Synonyms: 3-Hydroxy-4-(trimethylammonio)butyrate hydrochloride; DL-Carnitine hydrochloride; DL-肉碱盐酸盐

Database IDs

• CAS Number: 461-05-2
• EC Number: 207-309-1
• MDL Number: MFCD00011904
• Beilstein Number: 4163212
• Merck Index: 141849
• PubChem SID: 180680933
• PubChem CID: 9794197

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

• Melting Point: 196-200°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: BP2979140
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%