Chlorhexidine diacetate salt hydrate - ≥98% , CAS No.56-95-1

CAS: 56-95-1 Cat. No.: C107054 Molecular Weight: 625.55 Beilstein Registry Number: 3880174 EC Number: 200-302-4

GRADE & PURITY ≥98%

Synonyms

1,1'-Hexamethylenebis(5-(p-chlorophenyl)biguanide) diacetate | AKOS015918009 | Chlorhexidine acetate [USP] | Chlorhexidine diacetate salt hydrate, bis(biguanide) antimicrobial | NCGC00091025-03 | CAS-56-95-1 | CHLORHEXIDINE ACETATE [USP MONOGRAPH] | CHLOR

Storage

Room temperature

Shipped In

Normal

Overview

Pharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.
These Secondary Standards are qualified as Certified Reference Materials. These are suitable for use in several analytical applications including but not limited to pharma release testing, pharma method development for qualitative and quantitative analyses, food and beverage quality control testing, and other calibration requirements. Chlorhexidine acetate may be used as a pharmaceutical reference standard for the determination of the analyte in pharmaceutical formulations by various chromatography techniques.

Specifications

Synonyms

1, 1'-Hexamethylenebis(5-(p-chlorophenyl)biguanide) diacetate | AKOS015918009 | Chlorhexidine acetate [USP] | Chlorhexidine diacetate salt hydrate, bis(biguanide) antimicrobial | NCGC00091025-03 | CAS-56-95-1 | CHLORHEXIDINE ACETATE [USP MONOGRAPH] | CHLOR

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196278
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196278
• Canonical Smiles: CC(=O)O.CC(=O)O.C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl
• IUPAC Name: acetic acid;(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
• InChIKey: WDRFFJWBUDTUCA-UHFFFAOYSA-N
• INCHI: 1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)
• Isomeric SMILES: CC(=O)O.CC(=O)O.C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl
• WGK Germany: 3
• RTECS: DU1930000
• Molecular Weight: 625.55
• Beilstein: 3880174
• Reaxy-Rn: 59503256
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=59503256&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Biguanides Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Organopnictogen compounds Organochlorides Organic oxides Imines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Biguanide - Chlorobenzene - Aryl chloride - Aryl halide - Guanidine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organohalogen compound - Organic oxygen compound - Imine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• External Descriptors: Not available

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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: ethanol: 50 mg/mL
• Melt Point(°C): 154-155°C
• Molecular Weight: 625.500 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 13
• Exact Mass: 624.245 Da
• Monoisotopic Mass: 624.245 Da
• Topological Polar Surface Area: 252.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 679.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Yushuang Shang, Penghui Wang, Xiuzhen Wan, Lijuan Wang, Xu Liu, Jiang Yuan, Bo Chi, Jian Shen.  (2023)  Chlorhexidine-loaded polysulfobetaine/keratin hydrogels with antioxidant and antibacterial activity for infected wound healing.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:37164138] [10.1016/j.ijbiomac.2023.124754]

2. Jie Zhu, Yibing Huang, Mingxia Chen, Cuihua Hu, Yuxin Chen.  (2022)  Functional Synergy Of Antimicrobial Peptides And Chlorhexidine Acetate Against Gram-Negative/Gram-Positive Bacteria And A Fungus In Vitro And In Vivo.  Infection and Drug Resistance,      [PMID:31686873] [10.2147/IDR.S218778]

3. Wenlong Li, Guanping Hua, Jingfeng Cai, Yaming Zhou, Xi Zhou, Miao Wang, Xiumin Wang, Baoqing Fu, Lei Ren.  (2022)  Multi-Stimulus Responsive Multilayer Coating for Treatment of Device-Associated Infections.  Journal of Functional Biomaterials,  13  (1): (24).  [PMID:35323224] [10.3390/jfb13010024]

4. Tengyi Zheng, Xintian Huang, Jintian Chen, Disang Feng, Liling Mei, Ying Huang, Guilan Quan, Chune Zhu, Vikramjeet Singh, Hao Ran, Xin Pan, Chuan-Yu Wu, Chuanbin Wu.  (2018)  A liquid crystalline precursor incorporating chlorhexidine acetate and silver nanoparticles for root canal disinfection.  Biomaterials Science,  6  (3): (596-603).  [PMID:29406548] [10.1039/C7BM00764G]

5. Xuelian Zhi, Yanfang Wang, Pengfei Li, Jiang Yuan, Jian Shen.  (2015)  Preparation of keratin/chlorhexidine complex nanoparticles for long-term and dual stimuli-responsive release.  RSC Advances,  5  (100): (82334-82341).  [PMID:] [10.1039/C5RA16253J]

6. Shuai Gao, Wei Zeng, Zheng Liu, Fanjun Zhang, Yunfeng Zhang, Xi Liu, Dimeng Wu, Yunbing Wang.  (2025)  Dual-Function Hydrogel Coating on Silicone Urinary Catheters with Durable Antibacterial Property and Lubricity.  Gels,  11  (2): (128).  [PMID:39996671] [10.3390/gels11020128]

7. Shaohui Guo, Minxuan Yang, Zhilang Xu, Liming Ge, Changdao Mu, Defu Li.  (2025)  Sandwich-like chitosan/collagen barrier membrane with passivated magnesium mesh as the skeleton.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:40164252] [10.1016/j.ijbiomac.2025.142590]

8. Mohan Hou, Qiuyu Xu, Lifang Wang, Xuepeng Zhang, Lei Zhang, Hongguo Gao, lifang Liu.  (2025)  Nanocellulose /sodium alginate porous foams for enhanced wound healing and antibacterial.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:40664323] [10.1016/j.ijbiomac.2025.146009]

9. Zibei Wu, Xufeng Zhang, Lili Wang, Jinlei Sui, Mingqi Yu, Bingzhangke Bao, Jianing Qian, Guohui Yi, Yinzheng Ma, Xiaowen He.  (2025)  Antimicrobial and anti-biofilm activity of essential oils extracted from Clausena lansium (Lour.) Skeels and their main constituents against Streptococcus mutans.  Frontiers in Microbiology,      [PMID:40950592] [10.3389/fmicb.2025.1612681]