(2-aminoethyl)trimethylazanium chloride hydrochloride

• ChemBase ID: 146709
• Molecular Formular: C5H16Cl2N2
• Molecular Mass: 175.09994
• Monoisotopic Mass: 174.06905388
• SMILES: C[N+](C)(C)CCN.Cl.[Cl-]
• Canonical SMILES: NCC[N+](C)(C)C.Cl.[Cl-]
• InChI: InChI=1S/C5H15N2.2ClH/c1-7(2,3)5-4-6;;/h4-6H2,1-3H3;2*1H/q+1;;/p-1
• InChIKey: GJBYCNLSIBQCRF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)trimethylazanium chloride hydrochloride
• IUPAC Traditional name: (2-aminoethyl)trimethylazanium chloride hydrochloride
• Synonyms: Cholaminchloride hydrochloride; (2-Aminoethyl)trimethylammonium chloride hydrochloride; 氯化(2-氨基乙基)三甲基铵 盐酸盐; (2-氨基乙基)三甲基氯化铵 盐酸盐

Database IDs

• CAS Number: 3399-67-5
• EC Number: 222-266-9
• MDL Number: MFCD00012888
• Beilstein Number: 3730048
• PubChem SID: 24845963; 24857166; 162240901
• PubChem CID: 16211104

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -7.066657
• LogD (pH = 7.4): -5.374799
• Log P: -4.7691507
• Molar Refractivity: 43.8515 cm^3
• Polarizability: 12.939269 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 °C (dec.)(lit.)

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: ≥97.0% (T); 99%
• Grade: purum
• Linear Formula: NH2CH2CH2N(Cl)(CH3)3 · HCl

DETAILS

Sigma Aldrich - 284556

Packaging
1, 5 g in glass bottle