methanesulfonic acid ethyl 3-aminobenzoate

• ChemBase ID: 102802
• Molecular Formular: C10H15NO5S
• Molecular Mass: 261.2948
• Monoisotopic Mass: 261.06709359
• SMILES: CCOC(=O)c1cc(N)ccc1.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CCOC(=O)c1cccc(c1)N
• InChI: InChI=1S/C9H11NO2.CH4O3S/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-5(2,3)4/h3-6H,2,10H2,1H3;1H3,(H,2,3,4)
• InChIKey: FQZJYWMRQDKBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methanesulfonic acid ethyl 3-aminobenzoate
• IUPAC Traditional name: tricaine mesylate; methanesulfonic acid; tricaine
• Synonyms: Ethyl 3-aminobenzoate methanesulfonate; Ethyl 3-aminobenzoate methanesulfonic acid salt; TS 222; Tricaine methanesulfonate; Tricaine; Ethyl 3-aminobenzoate methanesulfonate; Metacaine; Tricaine mesylate; ETHYL-m-AMINOBENZOATE METHANESULFONATE SALT; Tricaine methanesulfonate salt; 3-Aminobenzoic acid ethyl ester methanesulfonate salt; Finquel; Metacain; MS-222; Ethyl 3-aminobenzoate methanesulfonate salt; 三卡因甲基磺酸盐; 3-氨基苯甲酸乙酯 甲磺酸酯; 3-氨基苯甲酸乙酯 甲磺酸盐; 三卡因

Database IDs

• CAS Number: 886-86-2
• EC Number: 212-956-8
• MDL Number: MFCD00013176
• Beilstein Number: 3775022
• PubChem SID: 24890935; 24894382; 162090086; 24845987
• PubChem CID: 261501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5035464
• LogD (pH = 7.4): 1.5045915
• Log P: 1.5046048
• Molar Refractivity: 47.5323 cm^3
• Polarizability: 17.729572 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, colorless
• Melting Point: ~148 °C; 146-149 °C(lit.); 146-149°C

Safety Information

• Storage Condition: 0°C
• RTECS: DG2455000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T); 95+%; 98%
• Linear Formula: H2NC6H4CO2C2H5·CH3SO3H
• Empirical Formula (Hill Notation): C9H11NO2 · CH4SO3

DETAILS

MP Biomedicals - 02103106

Crystalline

Sigma Aldrich - E10521

Packaging
10, 50 g in poly bottle

Sigma Aldrich - A5040

包装
25, 100, 250 g in poly bottle