(3-carboxypropyl)trimethylazanium chloride

• ChemBase ID: 147825
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C[N+](C)(C)CCCC(=O)O.[Cl-]
• Canonical SMILES: OC(=O)CCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H
• InChIKey: GNRKTORAJTTYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-carboxypropyl)trimethylazanium chloride
• IUPAC Traditional name: 4-trimethylaminobutyrate chloride
• Synonyms: γ-Butyrobetaine hydrochloride; Deoxycarnitine hydrochloride; (3-Carboxypropyl)trimethylammonium chloride; γ-丁基甜菜碱 盐酸盐; Deoxycarnitine 盐酸盐; (3-羧丙基)三甲基氯化铵

Database IDs

• CAS Number: 6249-56-5
• MDL Number: MFCD00011905
• PubChem SID: 162242008; 24864895
• PubChem CID: 22620

CALCULATED PROPERTIES

• Acid pKa: 4.457565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2290494
• LogD (pH = 7.4): -3.198389
• Log P: -3.96851
• Molar Refractivity: 51.4407 cm^3
• Polarizability: 15.614791 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C (dec.)(lit.)

Safety Information

• RTECS: BP3850000
• 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

• Grade: technical grade
• Linear Formula: C7H16NO2Cl

DETAILS

Sigma Aldrich - 403245

Packaging
1, 5 g in glass bottle