Procaine hydrochloride

Iupac Name：2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride

CAS No.: 51-05-8

Molecular Weight：272.77

Modify Date.: 2022-11-12 07:19

Introduction: Procaine Hydrochloride is a local anesthetic drug of the amino ester group.Target: OthersProcaine is a local anesthetic of the ester type that has a slow onset and a short duration of action.Procaine (0.01-100 microM) inhibited the 5-HT3 receptor-mediated inward current in the whole-cell patch clamp recording. Procaine appears to produce a competitive inhibition on 5-HT3 receptors with a KD of 1.7 microM [1]. Procaine is a DNA-demethylating agent that produces a 40% reduction in 5-methyl View more+

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1. Names and Identifiers

1.1 Name: Procaine hydrochloride
1.2 Synonyms: 2-(diethylamino)ethyl 4-aminobenzoate hydrochloride 2-(Diethylamino)ethyl 4-aminobenzoate hydrochloride (1:1) 2-(Diethylamino)ethyl-4-aminobenzoathydrochlorid 2-(Diethylamino)ethyl-4-aminobenzolcarboxylathydrochlorid 2-Diethylaminoethyl 4-aminobenzoate hydrochloride 4-Aminobenzoate de 2-(diéthylamino)éthyle chlorhydrate 4-Aminobenzoic Acid 2-(Diethylamino)ethyl Ester Hydrochloride Alocaine anadolor anestil Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, hydrochloride (1:1) Bernacaine cetain EINECS 200-077-2 ethocaine eugerase irocaine Isocaine-Asid Jenacaine MFCD00007893 naucaine novocaine hydrochloride p-aminobenzoyldiethylaminoethanol hydrochloride paracain Procaine (hydrochloride) procaine HCl Procaine, hydrochloride syncaine topokain

1.3 CAS No.: 51-05-8

1.4 CID: 5795

1.5 EINECS(EC#): 200-077-2

1.6 Molecular Formula: C13H21ClN2O2 (isomer)

1.7 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

1.8 InChkey: HCBIBCJNVBAKAB-UHFFFAOYSA-N

1.9 Canonical Smiles: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl

1.10 Isomers Smiles: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl

2. Properties

2.1 Density: 1.1761 (rough estimate)

2.1 Melting point: 155-156 °C(lit.)

2.1 Boiling point: 195-196°C 17mm

2.1 Refractive index: 1.5270 (estimate)

2.1 Flash Point: 195-196°C/17mm

2.1 Precise Quality: 272.129150

2.1 PSA: 55.56000

2.1 logP: 3.15060

2.1 Appearance: white crystalline powder

2.2 Storage: Light Sensitive. Ambient temperatures.

2.3 Chemical Properties: Small, colorless crystals or white, crys-talline powder; odorless; stable in air. Soluble in water and in alcohol at 25C;slightly soluble in chloroform; almost insoluble inether; solutions acid to litmus.

2.4 Color/Form: Colorless to white

2.5 Contact Allergens: Procaine is a local anesthetic with para-amino function.Sensitization mainly concerns the medical, dental,and veterinary professions.

2.6 Water Solubility: soluble

2.7 Stability: Stable. Incompatible with strong oxidizing agents.

2.8 StorageTemp: room temp

3. Use and Manufacturing

3.1 Purification Methods: Novocain is recrystallised from aqueous EtOH. It is soluble at 25o in H2O (86.3%), EtOH (2.6%) and Me2CO (1%), it is slightly soluble in CHCl3, but is almost insoluble in Et2O. The anhydrous free base is recrystallised from ligroin or Et2O and has m 61o. [Einhorn Justus Liebigs Ann Chem 371 125 1909, IR: Szymanski & Panzica J Amer Pharm Assoc 47 443 1958, Beilstein 14 IV 1138.] Procaine hydrochloride Preparation Products And Raw materials Preparation Products

3.2 Usage: Local anesthesic;Na+ channel blocker

4. Safety and Handling

4.1 Symbol: GHS06

4.1 Hazard Codes: T

4.1 Signal Word: Danger

4.1 Risk Statements: 25-43-36/37/38-23/24/25

4.1 Safety Statements: 36/37/39-45-37/39-26

4.1 Packing Group: III

4.1 Hazard Class: 6.1

4.1 Hazard Declaration: H301-H317

4.1 RIDADR: UN 2811 6.1/PG 3

4.1 Safety Profile: Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. Human systemic effects: acute renal fdure. May have human reproductive effects. See also ESTERS. When heated to decomposition it emits very toxic fumes of HCl and NO,. Used as a local anesthetic.

4.2 Caution Statement: P280-P301 + P310

4.2 WGK Germany: 3

4.2 RTECS: DG2275000

4.2 Safety: Hazard Codes:T
Risk Statements:25-43-36/37/38-23/24/25
25:Toxic if swallowed
43:May cause sensitization by skin contact
36/37/38:Irritating to eyes, respiratory system and skin
23/24/25:Toxic by inhalation, in contact with skin and if swallowed
Safety Statements:36/37/39-45-37/39-26
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
RIDADR:UN 2811 6.1/PG 3
WGK Germany:3
HazardClass:6.1
PackingGroup:III

4.3 Sensitive: Air Sensitive

4.4 Specification: white crystalline powder
Safety Statements:36/37/39-45-37/39-26
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice

4.5 Toxicity: ORL-RAT LD50 200 mg kg-1, IPR-RAT LD50 184 mg kg-1, IVN-RAT LD50 38 mg kg-1, SCU-MUS LD50 339 mg kg-1

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed H317 May cause an allergic skin reaction
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

1H NMR : 90 MHz in D2O

IR : KBr disc

IR : nujol mull

Mass

7. Other Information

7.0 Usage: A sodium channel blocker

8. Computational chemical data

Molecular Weight: 272.77g/mol
Molecular Formula: C₁₃H₂₁ClN₂O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 272.1291556
Monoisotopic Mass: 272.1291556
Complexity: 222
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 55.6
Heavy Atom Count: 18
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAjhmAYyyINABACIAiTSSACCAAAkAgAIiAEIbMgKJjKAtZmDMQBk0AGY6YeY2SGeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==