3-(hexanoyloxy)-4-(trimethylamino)butanoic acid hydrochloride

• ChemBase ID: 155564
• Molecular Formular: C13H27ClNO4
• Molecular Mass: 296.81078
• Monoisotopic Mass: 296.16286103
• SMILES: CCCCCC(=O)OC(CC(=O)O)C[N](C)(C)C.Cl
• Canonical SMILES: CCCCCC(=O)OC(C[N](C)(C)C)CC(=O)O.Cl
• InChI: InChI=1S/C13H26NO4.ClH/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4;/h11H,5-10H2,1-4H3,(H,15,16);1H
• InChIKey: AWUOLOICNWRXPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexanoyloxy)-4-(trimethylamino)butanoic acid hydrochloride
• IUPAC Traditional name: 3-(hexanoyloxy)-4-(trimethylamino)butanoic acid hydrochloride
• Synonyms: DL-Caproylcarnitine chloride; DL-Hexanoylcarnitine chloride

Database IDs

• CAS Number: 6920-35-0
• MDL Number: MFCD00151472
• PubChem SID: 162249702; 24895153
• PubChem CID: 16219409

CALCULATED PROPERTIES

• Acid pKa: 4.219039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.822602
• LogD (pH = 7.4): -5.583126
• Log P: -2.5212
• Molar Refractivity: 80.2296 cm^3
• Polarizability: 27.449463 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: -20°C

Product Information

• Linear Formula: C13H26NO4Cl