CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Anhydrous plates, tables from ligroin or ether |
| Melting Point | 61 °C |
| Solubility | 9450 mg/L (at 30 °C) |
| LogP | 2.14 |
| LogS | -1.4 |
| Stability/Shelf Life | STABLE IN AIR /HYDROCHLORIDE/ |
| Decomposition | When heated to decomposition it emits toxic fumes of nitroxides. |
| Refractive Index | INDEX OF REFRACTION: 1.5611 @ 25 °C/D /HYDROCHLORIDE/ |
| Dissociation Constants | 9.04 |
| Collision Cross Section | 154.6 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Kovats Retention Index | 2013 1984 1991 1990 1978 2000 2014 2031 2046 2049 2029 2035 2007 1998 2005 2000 1995 2018 1979 2010 2017 2011.2 1978 1990 1991 1995 2010 2018 2025 2018 1995 2000 2004 2027 |
| Other Experimental Properties | Hygroscopic |
| Chemical Classes | Other Uses -> Pharmaceuticals |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H413:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P273:Avoid release to the environment. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P332+P313:IF SKIN irritation occurs: Get medical advice/attention. P337+P313:IF eye irritation persists: Get medical advice/attention. |
COMPUTED DESCRIPTORS
| Molecular Weight | 236.31 g/mol |
|---|---|
| XLogP3 | 1.9 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Exact Mass | 236.152477885 g/mol |
| Monoisotopic Mass | 236.152477885 g/mol |
| Topological Polar Surface Area | 55.6 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 222 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Procaine is a benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol. It has a role as a local anaesthetic, a central nervous system depressant, a peripheral nervous system drug and a drug allergen. It is a benzoate ester, a substituted aniline and a tertiary amino compound. It is functionally related to a 2-diethylaminoethanol and a 4-aminobenzoic acid. It is a conjugate base of a procaine(1+).