2-(trimethylamino)ethyl benzoate hydrochloride

• ChemBase ID: 156679
• Molecular Formular: C12H19ClNO2
• Molecular Mass: 244.73776
• Monoisotopic Mass: 244.11043153
• SMILES: C[N](C)(C)CCOC(=O)c1ccccc1.Cl
• Canonical SMILES: O=C(c1ccccc1)OCC[N](C)(C)C.Cl
• InChI: InChI=1S/C12H18NO2.ClH/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H
• InChIKey: KKRUCHABWZMCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trimethylamino)ethyl benzoate hydrochloride
• IUPAC Traditional name: 2-(trimethylamino)ethyl benzoate hydrochloride
• Synonyms: (2-Hydroxyethyl)trimethylammonium chloride benzoate; Benzoylcholine chloride

Database IDs

• CAS Number: 2964-09-2
• EC Number: 221-000-9
• MDL Number: MFCD00011786
• Beilstein Number: 3919727
• PubChem SID: 162250816; 24847906
• PubChem CID: 16211248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8016
• LogD (pH = 7.4): -1.8016
• Log P: -1.8016
• Molar Refractivity: 72.016 cm^3
• Polarizability: 23.575443 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-208 °C

Safety Information

• RTECS: GA0830000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (AT)
• Linear Formula: C6H5COOCH2CH2N(Cl)(CH3)3