Betaine Hydrochloride - ≥99% , Betaine-homocysteine S-methyltransferase substrate, CAS No.590-46-5, Betaine-homocysteine S-methyltransferase substrate

CAS: 590-46-5 Cat. No.: B113358 Molecular Weight: 153.61 Beilstein Registry Number: 3916181 EC Number: 209-683-1

GRADE & PURITY ≥99%

Synonyms

DTXCID8024446 | Methanaminium,N,N-trimethyl-, chloride | Pepsacid | Tox21_302142 | Glykokollbetain-chlorid | Ammonium, (carboxymethyl)trimethyl-, chloride | Glykokollbetain-chlorid [German] | HMS3373G10 | NSC758207 | NSC-758207 | Achylin | JK8U8K4D6K | BE

Storage

Room temperature

Shipped In

Normal

Overview

Betaine hydrochloride is an amphoteric surfactant.

Specifications

Synonyms

DTXCID8024446 | Methanaminium, N, N-trimethyl-, chloride | Pepsacid | Tox21_302142 | Glykokollbetain-chlorid | Ammonium, (carboxymethyl)trimethyl-, chloride | Glykokollbetain-chlorid [German] | HMS3373G10 | NSC758207 | NSC-758207 | Achylin | JK8U8K4D6K | BE

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

End-product of oxidative metabolism of choline, betaine is a general methyl donor, in particular in a minor pathway of methionine biosynthesis. It is used to treat homocystinuria, which is a defect in the major pathway of methionine biosynthesis.

Storage

Room temperature

Shipped In

Normal

Action Type

SUBSTRATE

Mechanism of action

Betaine-homocysteine S-methyltransferase substrate

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488181374
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181374
• Canonical Smiles: C[N+](C)(C)CC(=O)O.[Cl-]
• IUPAC Name: carboxymethyl(trimethyl)azanium;chloride
• InChIKey: HOPSCVCBEOCPJZ-UHFFFAOYSA-N
• INCHI: 1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H
• Isomeric SMILES: C[N+](C)(C)CC(=O)O.[Cl-]
• WGK Germany: 3
• RTECS: BP3136000
• Molecular Weight: 153.61
• Beilstein: 3916181
• Reaxy-Rn: 3916181
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3916181&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Tetraalkylammonium salts Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid - Quaternary ammonium salt - Tetraalkylammonium salt - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Organopnictogen compound - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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

Discover Target: SLCO1B1

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MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)

Discover Target: MPHOSPH8

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

Discover Target: SLCO1B3

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

Discover Target: TARDBP

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Plasmodium falciparum (966862 Activities)

Explore this target

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water.
• Sensitivity: Hygroscopic
• Melt Point(°C): 241-242°C
• Molecular Weight: 153.610 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 153.056 Da
• Monoisotopic Mass: 153.056 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 93.100
• 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

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5. Jian Cheng, Qinqin Xu, Xia Wang, Zaiquan Li, Fuzhong Wu, Jiaojing Shao, Haibo Xie.  (2019)  Ultrahigh-surface-area nitrogen-doped hierarchically porous carbon materials derived from chitosan and betaine hydrochloride sustainable precursors for high-performance supercapacitors.  Sustainable Energy & Fuels,  3  (5): (1215-1224).  [PMID:] [10.1039/C9SE00072K]

6. Suo Decheng, Li Lan, Zhang Su, Su Xiaoou.  (2012)  Simultaneous determination of choline, carnitine and betaine in premixes by non-suppressed ion chromatography.  Analytical Methods,  5  (1): (59-63).  [PMID:] [10.1039/C2AY25955A]

7. Ju Lv, Hua Tian, Lang Pan, Zihan Chen, Mengting Li, Reza A. Ghiladi, Ziyu Qin, Xueqiong Yin.  (2024)  Biomass derived carbon dots with antibacterial and anti-inflammatory properties for the treatment of wound healing.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2024.120084]

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9. Lijiao Yu, Lihong Deng, Jieyu Wu, Subhan Mahmood, Ke Yuan, Haoran Wu, Xiaodong Wang, Jing Zhang, Shun Yao.  (2025)  Purification of crude tea tree oil through enrichment of terpinen-4-ol by in-situ formation of deep eutectic solvent.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.131806]

10. Ziyi Guo, Yifan Wang, Rongmiao Zhang, Ruikang Fan, Zhibin Guo, Bo Zhang, Chenlong Duan, Enhui Zhou.  (2025)  Ultrasound-assisted leaching of rare-earth elements from coal gangue by betaine hydrochloride.  International Journal of Coal Preparation and Utilization,      [PMID:] [10.1080/19392699.2025.2473401]

11. Luyao Yang, Rong Liu, Meiying Xie, Fan Yang.  (2025)  Construction of a MIL-101-DGA (MOF) Coupling Betaine Hydrochloride System for the Green and Efficient Separation of Zirconium and Hafnium.  ACS Applied Materials & Interfaces,      [PMID:40209173] [10.1021/acsami.5c02082]

12. Mingchen Xu, Jun Wang, Shuya Wang, Wenyi Zhang, Linqiang Mao, Bingying Gao.  (2025)  Stepwise recycling valuable metals from spent lithium-ion batteries cathode: high-efficient leaching by deep eutectic solvent and selective separation by recrystallization and electrostatic interaction.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.134020]

13. Chenchao Huang, Tao Chen, Keqing Xu, Xiaojie Shi, Yuqing Qiu, Dengxin Liu, Guoqiang Zhou, Cheng Yong, Chaozheng Liu, Changtong Mei.  (2025)  Mechanical and Antistatic Improvements in Lightweight Core-Shell Structural Composites Printed by Fused Deposition Modeling.  POLYMER COMPOSITES,      [PMID:] [10.1002/pc.70586]

14. Huijuan Guo, Keyu Chen, Jun Wang, Khomidov Fakhriddin Gafurovich, Kadyrova Zulayho Raimovna, Linqiang Mao.  (2025)  Recycling of Li and transition metals from spent lithium-ion batteries cathodes by sequential formic acid and deep eutectic solvent leaching.  JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY,      [PMID:] [10.1016/j.jiec.2025.11.004]

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16. Chen Chuanhong, Tao Qinqin, Cao Bin, Jesse Daniel, Dai Ying.  (2026)  Extraction of Trivalent Europium by Bis(Trifluoromethane Sulfonimide) Betaine in Ionic Liquid Beyond Upper Critical Transition Temperature.  NUCLEAR TECHNOLOGY,      [PMID:] [10.1080/00295450.2025.2591529]