(S)-(+)-Histidine hydrochloride monohydrate - for synthesis, Moligand™ , CAS No.5934-29-2

CAS: 5934-29-2 Cat. No.: S433016 Peso molecular: 209.63 Beilstein Registry Number: 4168261 Número EC: 611-821-4

GRADE & PURITY for Synthesis, Moligand™

Synonyms

D02072 | L-Histidine monohydrochloride monohydrate, >=99.0% (AT) | 5-Chloro-1-methyl-4-nitroimidazole, 98% | AS-64939 | histidine hydrochloride monohydrate | L-Histidine hydrochloride hydrate (JP17) | (S)-2-Amino-3-(1H-imidazol-4-yl)propanoicacidhydrochlo

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

D02072 | L-Histidine monohydrochloride monohydrate, >=99.0% (AT) | 5-Chloro-1-methyl-4-nitroimidazole, 98% | AS-64939 | histidine hydrochloride monohydrate | L-Histidine hydrochloride hydrate (JP17) | (S)-2-Amino-3-(1H-imidazol-4-yl)propanoicacidhydrochlo

Especificaciones y pureza

for synthesis, Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

for Synthesis, Moligand™

Nombres e identificadores

• Sonrisas canónicas: O.Cl.N[C@@H](Cc1c[nH]cn1)C(O)=O
• IUPAC Name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
• InChIKey: CMXXUDSWGMGYLZ-XRIGFGBMSA-N
• INCHI: 1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2/t5-;;/m0../s1
• Isómeros SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)N.O.Cl
• WGK Alemania: 3
• RTECS: MS3119000
• Número ONU: 1789
• Peso molecular: 209.63
• Beilstein: 4168261
• Reaxy-Rn: 27839587
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27839587&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Histidine and derivatives
• Alternative Parents: L-alpha-amino acids Imidazolyl carboxylic acids and derivatives Aralkylamines Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - Alpha-amino acid - L-alpha-amino acid - Imidazolyl carboxylic acid derivative - Aralkylamine - Azole - Imidazole - Heteroaromatic compound - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Hydrochloride - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Propiedades químicas y físicas

• Solubilidad: 149.55g/L
• Rotación específica [α]: 9 ° (C=8, HCl (1+1))
• Punto de fusión (°C): 254 °C
• Peso molecular: 209.630 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 209.057 Da
• Monoisotopic Mass: 209.057 Da
• Topological Polar Surface Area: 93.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 151.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 3

XLogP3

Referencias

1. Yifei Bie, Yunhao Liu, Haoyang Xu, Yufei Tian, Xin Wang, Jun Qian.  (2023)  Conductive Ink Based on GNSs/MWCNTs for Fabricating Wearable Wash-Resistant Electrothermal Devices.  ACS Applied Electronic Materials,      [PMID:] [10.1021/acsaelm.3c01236]

2. Ying Zhang, Ting-Ting Li, Bing-Chiuan Shiu, Ching-Wen Lou, Jia-Horng Lin.  (2022)  Enhanced fluorescent performance of modacrylic/cotton blended fabric by pretreatment with sodium chlorite bleaching.  TEXTILE RESEARCH JOURNAL,      [PMID:] [10.1177/00405175221107161]

3. Zhong Jian-Jun, Liao Ningbo, Li Charlie, Wang Wenjun, Wang Danli, Pu Yunfeng, Ye Xingqian, Liu Donghong.  (2019)  Acinetobacter as a potentially important producer of urocanic acid in chub mackerel, a histidine metabolite of emerging health concern.  EUROPEAN FOOD RESEARCH AND TECHNOLOGY,  245  (4): (825-835).  [PMID:] [10.1007/s00217-018-3217-y]

4. Yujian Bai, Rui Zhu, Jie Zhao, Guofeng Cui.  (2024)  Super-Nernstian model based on acid doped polyaniline pH sensor.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2024.110715]

5. Yazhou Duan, Weihan Tao, Qianyu Wang, Yinchun Fang.  (2025)  Multifunctional Textile-Based Photonic Crystal Colorimetric Sensors with Fast Water Response and Antimicrobial Function.  ACS Applied Polymer Materials,      [PMID:] [10.1021/acsapm.5c03021]