(2-hydroxyethyl)trimethylazanium 2-hydroxybenzoate

• ChemBase ID: 135542
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: C[N+](C)(C)CCO.c1ccc(c(c1)C(=O)[O-])O
• Canonical SMILES: [O-]C(=O)c1ccccc1O.OCC[N+](C)(C)C
• InChI: InChI=1S/C7H6O3.C5H14NO/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3/q;+1/p-1
• InChIKey: UDKCHVLMFQVBAA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyethyl)trimethylazanium 2-hydroxybenzoate
• IUPAC Traditional name: choline salicylate
• Synonyms: Basionics® FS 65; COL Salicylat; Cholin salicylate; COL 水杨酸盐; 水杨酸胆碱

Database IDs

• CAS Number: 2016-36-6
• EC Number: 217-948-8
• MDL Number: MFCD00242760
• PubChem SID: 162229816; 24867402
• PubChem CID: 54686350

CALCULATED PROPERTIES

• Acid pKa: 2.7897391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6725287
• LogD (pH = 7.4): -1.5175761
• Log P: 1.9772635
• Molar Refractivity: 46.1322 cm^3
• Polarizability: 13.208861 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 183 °C; 361.4 °F

Safety Information

• RTECS: GA6475000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95%
• Grade: produced by BASF
• Impurities: ≤1% water
• Antion Traces: chloride (Cl-): ≤50 mg/kg
• Empirical Formula (Hill Notation): C12H19NO4

DETAILS

Sigma Aldrich - 43785

Legal Information
Basionics is a registered trademark of BASF SE