2-(diethylamino)ethyl 4-aminobenzoate hydrochloride

• ChemBase ID: 105452
• Molecular Formular: C13H21ClN2O2
• Molecular Mass: 272.77104
• Monoisotopic Mass: 272.1291556
• SMILES: Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1
• Canonical SMILES: CCN(CCOC(=O)c1ccc(cc1)N)CC.Cl
• InChI: InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H
• InChIKey: HCBIBCJNVBAKAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethyl 4-aminobenzoate hydrochloride
• IUPAC Traditional name: procaine hydrochloride
• Synonyms: Procaine hydrochloride; 2-Diethylaminoethyl 4-aminobenzoate hydrochloride; Procaine hydrochloride; PROCAINE HYDROCHLORIDE; 2-[Diethylamino]ethyl-4-aminobenzoate; 4-Aminobenzoic acid 2-diethylaminoethyl ester; Novocaine hydrochloride; p-Aminobenzoic acid diethylaminoethyl ester hydrochloride; 2-(diethylamino)ethyl 4-aminobenzoate hydrochloride; Procaine (Novocaine) HCl; 2-二乙基氨基乙基 4-氨基苯甲酸酯 盐酸盐; 4-氨基苯甲酸-2-二乙氨乙酯; 奴佛卡因 盐酸盐; 对氨基苯甲酸二乙氨乙酯 盐酸盐; 普鲁卡因 盐酸盐

Database IDs

• CAS Number: 51-05-8
• EC Number: 200-077-2
• MDL Number: MFCD00013000
• Beilstein Number: 3917802
• Merck Index: 147757
• PubChem SID: 162092853; 24278665; 24870322
• PubChem CID: 5795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3007611
• LogD (pH = 7.4): 0.31169838
• Log P: 1.8800572
• Molar Refractivity: 70.3 cm^3
• Polarizability: 26.619965 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-156; 154-156 °C; 155-156 °C(lit.); 155-157°C
• Boiling Point: 195-196°C/17mm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Air Sensitive
• RTECS: DG2275000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 25; 25-43; R:25
• Safety Statements: 20-36-45-60; 36/37/39-45; S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H317
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: room temp

Pharmacology Properties

• Target: Sodium Channel

Product Information

• Purity: ≥97%; ≥99.0% (AT); 99%
• Grade: certified reference material; puriss.; VETRANAL™, analytical standard
• Salt Data: HCl
• Packaging: pkg of 1 g
• Pharmacopeia Traceability: traceable to USP 1564006
• Linear Formula: H2NC6H4CO2CH2CH2N(C2H5)2·HCl

DETAILS

MP Biomedicals - 02190260

Hydrochloride
Crystalline

Sigma Aldrich - P9879

Biochem/physiol Actions
Na+ channel blocker
包装
50, 100, 250 g in glass bottle

Sigma Aldrich - 222976

Packaging
5 g in glass bottle

Sigma Aldrich - 46608

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - PHR1161

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.