benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium benzoate

• ChemBase ID: 104026
• Molecular Formular: C28H34N2O3
• Molecular Mass: 446.58116
• Monoisotopic Mass: 446.25694296
• SMILES: CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.[O-]C(=O)c1ccccc1
• Canonical SMILES: [O-]C(=O)c1ccccc1.CC[N+](Cc1ccccc1)(CC(=O)Nc1c(C)cccc1C)CC
• InChI: InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)
• InChIKey: VWTINHYPRWEBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium benzoate
• IUPAC Traditional name: benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium benzoate
• Synonyms: Denatonium; THS 839; Denatonium benzoate; BENZYLDIETHYL; Benzyldiethyl(2,6-xylyl-carbamoyl-methyl)-ammonium benzoate; N,N-Diethyl-N-[(2,6-dimethylphenyl-carbamoyl)-methyl]-benzyl-ammonium benzoate; DENATONIUM BENZOATE; N,N-二乙基-N-[(2,6-二甲苯基氨基甲酰基)甲基]-苄基-苯甲酸铵; 苄基二乙基[(2,6-二甲苯基氨基甲酰基)甲基]铵苯甲酸盐; 苯甲地那铵

Database IDs

• CAS Number: 3734-33-6
• EC Number: 223-095-2
• MDL Number: MFCD00031578
• Beilstein Number: 8179408
• PubChem SID: 162091869; 24893968
• PubChem CID: 19518
• Chemspider ID: 18392
• Unique Ingredient Identifier: M5BA6GAF1O
• Wikipedia Title: Denatonium

CALCULATED PROPERTIES

• Acid pKa: 12.139892
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.405056
• LogD (pH = 7.4): 0.40553752
• Log P: 0.40504986
• Molar Refractivity: 114.4558 cm^3
• Polarizability: 39.03242 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white crystalline
• Melting Point: 163-170 °C; 164-168 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: BO6650000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; R:22
• Safety Statements: 26-36; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02154172

Crystalline

Sigma Aldrich - D5765

包装
1, 5, 10 g in poly bottle