Procaine hydrochloride - analytical standard , CAS No.51-05-8

CAS: 51-05-8 Cat. No.: P113900 Molecular Weight: 272.77 Beilstein Registry Number: 3917802 EC Number: 200-077-2

GRADE & PURITY Analytical standard

Synonyms

Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, monohydrochloride | Cetain | HY-B0546A | EINECS 200-077-2 | Enpro | HMS1568I03 | Novocain | PROCAINE HYDROCHLORIDE [USP MONOGRAPH] | Benzoic acid, p-amino-, 2-(diethylamino)ethyl ester, monohydrochlorid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, monohydrochloride | Cetain | HY-B0546A | EINECS 200-077-2 | Enpro | HMS1568I03 | Novocain | PROCAINE HYDROCHLORIDE [USP MONOGRAPH] | Benzoic acid, p-amino-, 2-(diethylamino)ethyl ester, monohydrochlorid

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl
• IUPAC Name: 2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride
• InChIKey: HCBIBCJNVBAKAB-UHFFFAOYSA-N
• 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
• Isomeric SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl
• WGK Germany: 3
• RTECS: DG2275000
• UN Number: 2811
• Molecular Weight: 272.77
• Beilstein: 3917802
• Reaxy-Rn: 3917802
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3917802&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Carboxylic acid ester - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Primary amine - Hydrochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: organic molecular entity

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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BLM Tchem Bloom syndrome protein (4248 Activities)

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GMNN Tbio Geminin (128009 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

Discover Target: TARDBP

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Oryctolagus cuniculus (11301 Activities)

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Mus musculus (284745 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

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Hsf1 Heat shock factor protein 1 (5445 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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nfo Endonuclease 4 (425 Activities)

Discover Target: nfo

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 155-156°C
• Molecular Weight: 272.770 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 272.129 Da
• Monoisotopic Mass: 272.129 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 221.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Xiaokang Guan, Qiao Lu, Xiangxu Zhao, Xiaowen Yan, Renato Zenobi.  (2023)  Spatio-Temporal Analysis of Anesthetics in Mice by Solid-Phase Microextraction: Dielectric Barrier Discharge Ionization Mass Spectrometry.  ANALYTICAL CHEMISTRY,      [PMID:37560898] [10.1021/acs.analchem.3c02123]

2. Zhi-Min Chen, Qi Mou, Sheng-Hong Wu, Yu Xie, Kalle Salminen, Jian-Jun Sun.  (2021)  Real-Time Tunable Dynamic Range for Calibration-Free Biomolecular Measurements with a Temperature-Modulated Electrochemical Aptamer-Based Sensor in an Unprocessed Actual Sample.  ANALYTICAL CHEMISTRY,      [PMID:34962777] [10.1021/acs.analchem.1c04697]

3. Zhi-min Chen, Yi Wang, Xing-yuan Du, Jian-Jun Sun, Sen Yang.  (2021)  Temperature-Alternated Electrochemical Aptamer-Based Biosensor for Calibration-Free and Sensitive Molecular Measurements in an Unprocessed Actual Sample.  ANALYTICAL CHEMISTRY,      [PMID:34029050] [10.1021/acs.analchem.1c00289]

4. Xiwen Guan, Xinyi Li, Shigan Chai, Xiuhua Zhang, Qichao Zou, Jinzhi Zhang.  (2016)  A Sensitive Electrochemical Sensor Based on Solution Polymerized Molecularly Imprinted Polymers for Procaine Detection.  ELECTROANALYSIS,  28  (9): (2007-2015).  [PMID:] [10.1002/elan.201600007]

5. Mo Wang, Zhenning Xu, Lijian Chen, Huanshun Yin, Shiyun Ai.  (2012)  Electrochemical Immunosensing Platform for DNA Methyltransferase Activity Analysis and Inhibitor Screening.  ANALYTICAL CHEMISTRY,      [PMID:23030620] [10.1021/ac301620m]

6. Lei Feng, Run-Yu Gao, Zhi-Min Chen, Sai-Nan Qin, Yi-Jie Cao, Kalle Salminen, Jian-Jun Sun, Shao-Hua Wu.  (2024)  Cold-hot Janus electrochemical aptamer-based sensor for calibration-free determination of biomolecules.  BIOSENSORS & BIOELECTRONICS,      [PMID:39126905] [10.1016/j.bios.2024.116642]

7. Guangke Wang, Guodong Leng, Juan Cao.  (2025)  Electrochemical detection of procaine hydrochloride anesthetic using diamond-graphene composite electrodes.  Alexandria Engineering Journal,      [PMID:] [10.1016/j.aej.2025.02.022]

8. Yiqi Bai, Huimin Xu, Haoyu Wang, Yixiao Fan, Xiaohong Li, Yunchao Li, Louzhen Fan, Yang Zhang, Ling Qi, Yong Li.  (2024)  Highly Efficient Loading of Procaine on Water-Soluble Carbon Dots toward Long-Acting Anesthesia.  JOURNAL OF PHYSICAL CHEMISTRY B,      [PMID:38334803] [10.1021/acs.jpcb.3c07411]

9. Haitao Pan, Xue Pan, Zhenzhen Cao, Aoying Liu, Chunxia Li, Lijuan Guan, Yan Xing, Peng Zhang, Shixin Wang, Qian Lu.  (2026)  Self-expanding sodium alginate sulfate drug-loaded microspheres for stabilized arterial embolization.  CARBOHYDRATE POLYMERS,      [PMID:41832022] [10.1016/j.carbpol.2026.125119]